Downloads ​ ​- The Cambridge Crystallographic Data Centre (CCDC) (2024)

CSD Symmetry

CSD Symmetry

In order to download this version of CSDSymmetry, you must first read and accept the terms of the following licence agreement:

CSDSymmetry (the "Database") is a copyright work belonging to the Cambridge Crystallographic Data Centre ("CCDC"). In consideration of the access to the Database granted you, you agree to download and use the Database solely in accordance with the following terms.

You are permitted to download and to use a single copy of the Database and the documentation solely for internal research, development or teaching purposes and for no other purpose whatsoever.

You may make modifications to the Database on condition that such modifications shall be subject to the terms and conditions set out below for the Database itself. Such modifications include subsets and recompilations of the data.

Results generated using the Database may be published, provided all such publications include an acknowledgement of the Database.

Within 14 days of permanently discontinuing use of the Database you agree to delete all copies of the downloaded Database from your computers and storage systems. You may not supply, assign, transfer or sublicense (in whole or part) the Database to any third party as part of a commercial transaction or for any consideration, in money, money's worth or otherwise, or free of charge. The Database shall only be accessible to your employees.

You may not bundle this Database together with any other software or database product or products without the prior written consent of CCDC.

You may copy the Database only to the extent strictly necessary for backup purposes. You shall ensure at all times that all copies of the Database made by you contain the copyright notice issued by CCDC and distributed with the Database. You shall not amend or obscure this notice or any logos or trademarks of CCDC contained in the Database.

THE DATABASE IS SUPPLIED TO YOU WITHOUT CHARGE, AND ACCORDINGLY YOU AGREE THAT THE DATABASE IS PROVIDED ON AN *AS IS* BASIS, AND NO REPRESENTATION IS MADE OR WARRANTY GIVEN, WHETHER WITH REGARD TO THE FUNCTIONALITY OR FITNESS FOR PURPOSE OF THE DATABASE OR ITS CONTENTS OR OTHERWISE AND ALL SUCH REPRESENTATIONS AND WARRANTIES, WHETHER EXPRESSED OR IMPLIED (BY LAW OR OTHERWISE) ARE HEREBY EXCLUDED TO THE FULLEST EXTENT PERMITTED BY LAW. WITHOUT PREJUDICE TO THE FOREGOING IN NO EVENT SHALL CCDC BE LIABLE TO YOU, IN CONTRACT, IN TORT OR OTHERWISE, FOR ANY INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY OR CONSEQUENTIAL LOSS OR DAMAGE, INCLUDING, WITHOUT LIMITATION, ADMINISTRATION COSTS, LOSS OF BUSINESS AND GOODWILL, LOSS UNDER CURRENT AND FUTURE CONTRACTS, LOSS OF PROFIT OR OPPORTUNITY OR FINANCIAL LOSS OF ANY KIND ARISING IN ANY WAY OUT OF OR IN CONNECTION WITH YOUR USE OF THE DATABASE.

You agree to minimise any adverse effect of downloading and using the Database, including by keeping back up data and implementing adequate disaster recovery procedures. Accordingly, CCDC shall be in no manner liable for any effect which the Database may have on your data, software, hardware or other systems or products.

No amendment, variation or discharge of these terms and conditions is valid unless accepted in writing by both parties.

The failure of either party to exercise or enforce any rights under these terms and conditions shall not amount to a waiver of those rights. The illegality or invalidity of any part of these terms and conditions shall not affect the legality or validity of the remainder of them. These terms and conditions are not intended to confer rights on any third party, whether pursuant to the Contracts (Rights of Third Parties) Act 1999 or otherwise, and no third party shall have any right toenforce any provision of these terms and conditions. The foregoing terms and conditions and any dispute in connection with them shall be governed by and construed in accordance with English law and shall be subject to the exclusive jurisdiction of the English courts.

Example CIF 1 for CSD Deposit with Syntax Error

Example CIF 1 for CSD Deposit with Syntax Error

In order to download this CIF, you must first read and accept the terms of the following agreement.

The Example CIF is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Example CIF or the use or other dealings in the Example CIF.

You agree to minimise any adverse effects of downloading and using the Example CIF, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Example CIFmay have on your data, software, hardware or other systems or products.

Example CIF 2 for CSD Deposit without Syntax Error

Example CIF 2 for CSD Deposit without Syntax Error

In order to download this CIF, you must first read and accept the terms of the following agreement.

The Example CIF is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Example CIF or the use or other dealings in the Example CIF.

You agree to minimise any adverse effects of downloading and using the Example CIF, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Example CIFmay have on your data, software, hardware or other systems or products.

CSD Educational Collection refcode list

CSD Educational Collection refcode list

CSD Educational Collection CIFs

CSD Educational Collection CIFs

CellCheckCSD 1.2.14 Windows

CellCheckCSD 1.2.14, 04-September-2024 release. The database in this version of CellCheckCSD contains 1336526 entries.

• We recommend that you uninstall all previous versions of the CellCheckCSD software before installing the latest version.
• To install the client software, double click on the downloaded file and follow the on-screen instructions.

CellCheckCSD 1.2.14 Windows

CellCheckCSD 1.2.14 Linux (64-bit)

CellCheckCSD 1.2.14, 04-September-2024 release. The database in this version of CellCheckCSD contains 1336526 entries.

• We recommend that you uninstall all previous versions of the CellCheckCSD software before installing the latest version.
• To install the client software, double click on the downloaded file and follow the on-screen instructions.

CellCheckCSD 1.2.14 Linux (64-bit)

CSD MOF Collection

CSD MOF Collection

Free Mercury macOS Online Installer

Note: Free Mercury is only for Non-Commercial use. Please contact us at admin@ccdc.cam.ac.uk for Commercial use.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD-Core licence if you have one

• Mount the downloaded disk image by double-clicking on it.
• To install the software, double click on the downloaded file and follow the instructions.
• To install only Mercury and enCIFer please select the "Install only CSD-Community Products" option in the installer. While other CSD Portfolio software and data can be installed, their use will require a valid CSD licence

Free Mercury macOS Online Installer

Note: Free Mercury is only for Non-Commercial use. Please contact us at admin@ccdc.cam.ac.uk for Commercial use.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD-Core licence if you have one

In order to download this version of Mercury, you must first read and accept the terms of the following licence agreement:

Mercury (the "Program") is a copyright work of the Cambridge Crystallographic Data Centre ("CCDC") and its licensors. In consideration of the access to the Program granted you, you agree to download and use the Program solely in accordance with the following terms. If the Program is supplied to you under a licence with CCDC Software Ltd or under a licence of access agreement to the Cambridge Structural Database System with the CCDC, the terms of that licence shall prevail. Otherwise the terms below shall apply.

You are permitted to download and to use a single copy of the Program and the documentation solely for Non-Commercial purposes and for no other purpose whatsoever. Results generated using the Program may be published, provided all such publications include an acknowledgement of the Program. Within 14 days of permanently discontinuing use of the Program you agree to delete all copies of the downloaded Program from your computers and storage systems.

You may not supply, assign, transfer or sublicense (in whole or part) the Program to any third party as part of a commercial transaction or for any consideration, in money, money's worth or otherwise, or free of charge. The Program shall only be accessible to your employees.

You may not bundle this Program together with any other software product or products without the prior written consent of CCDC.

You may copy the Program only to the extent strictly necessary for backup purposes. Subject thereto or as otherwise expressly permitted by applicable law, you may not copy, reproduce, translate, adapt, decompile, modify, reverse engineer or disassemble the Program. You shall ensure at all times that all copies of the Programs made by you contain the copyright notice issued by CCDC and contained in the Program. You shall not amend or obscure this notice or any logos or trademarks of CCDC contained in the Program.

THE PROGRAM IS SUPPLIED TO YOU WITHOUT CHARGE, AND ACCORDINGLY YOU AGREE THAT THE PROGRAM IS PROVIDED ON AN *AS IS* BASIS, AND NO REPRESENTATION IS MADE OR WARRANTY GIVEN, WHETHER WITH REGARD TO THE FUNCTIONALITY OR FITNESS FOR PURPOSE OF THE PROGRAM OR OTHERWISE, AND ALL SUCH REPRESENTATIONS AND WARRANTIES, WHETHER EXPRESSED OR IMPLIED (BY LAW OR OTHERWISE) ARE HEREBY EXCLUDED TO THE FULLEST EXTENT PERMITTED BY LAW. WITHOUT PREJUDICE TO THE FOREGOING IN NO EVENT SHALL CCDC BE LIABLE TO YOU, IN CONTRACT, IN TORT OR OTHERWISE, FOR ANY INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY OR CONSEQUENTIAL LOSS OR DAMAGE, INCLUDING, WITHOUT LIMITATION, ADMINISTRATION COSTS, LOSS OF BUSINESS AND GOODWILL, LOSS UNDER CURRENT AND FUTURE CONTRACTS, LOSS OF PROFIT OR OPPORTUNITY OR FINANCIAL LOSS OF ANY KIND ARISING IN ANY WAY OUT OF OR IN CONNECTION WITH YOUR USE OF THE PROGRAM.

You agree to minimise any adverse effect of downloading and using the Program, including by keeping back up data and implementing adequate disaster recovery procedures. Accordingly, CCDC shall be in no manner liable for any effect which the Program may have on your data, software, hardware or other systems or products.

No amendment, variation or discharge of these terms and conditions is valid unless accepted in writing by both parties.

The failure of either party to exercise or enforce any rights under these terms and conditions shall not amount to a waiver of those rights.

The illegality or invalidity of any part of these terms and conditions shall not affect the legality or validity of the remainder of them.

These terms and conditions are not intended to confer rights on any third party, whether pursuant to the Contracts (Rights of Third Parties) Act 1999 or otherwise, and no third party shall have any right to enforce any provision of these terms and conditions.

The foregoing terms and conditions and any dispute in connection with them shall be governed by and construed in accordance with English law and shall be subject to the exclusive jurisdiction of the English courts.

Free Mercury linux Online Installer

Note: Free Mercury is only for Non-Commercial use. Please contact us at admin@ccdc.cam.ac.uk for Commercial use.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD-Core licence if you have one

• Make the downloaded file executable if necessary (chmod +x ...).
• Run the downloaded file, either by double clicking or at a command prompt ,and follow the instructions.
li>To install only Mercury and enCIFer please select the "Install only CSD-Community Products" option in the installer. While other CSD Portfolio software and data can be installed, their use will require a valid CSD licence

Free Mercury linux Online Installer

Note: Free Mercury is only for Non-Commercial use. Please contact us at admin@ccdc.cam.ac.uk for Commercial use.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD-Core licence if you have one

In order to download this version of Mercury, you must first read and accept the terms of the following licence agreement:

Mercury (the "Program") is a copyright work of the Cambridge Crystallographic Data Centre ("CCDC") and its licensors. In consideration of the access to the Program granted you, you agree to download and use the Program solely in accordance with the following terms. If the Program is supplied to you under a licence with CCDC Software Ltd or under a licence of access agreement to the Cambridge Structural Database System with the CCDC, the terms of that licence shall prevail. Otherwise the terms below shall apply.

You are permitted to download and to use a single copy of the Program and the documentation solely for Non-Commercial purposes and for no other purpose whatsoever. Results generated using the Program may be published, provided all such publications include an acknowledgement of the Program. Within 14 days of permanently discontinuing use of the Program you agree to delete all copies of the downloaded Program from your computers and storage systems.

You may not supply, assign, transfer or sublicense (in whole or part) the Program to any third party as part of a commercial transaction or for any consideration, in money, money's worth or otherwise, or free of charge. The Program shall only be accessible to your employees.

You may not bundle this Program together with any other software product or products without the prior written consent of CCDC.

You may copy the Program only to the extent strictly necessary for backup purposes. Subject thereto or as otherwise expressly permitted by applicable law, you may not copy, reproduce, translate, adapt, decompile, modify, reverse engineer or disassemble the Program. You shall ensure at all times that all copies of the Programs made by you contain the copyright notice issued by CCDC and contained in the Program. You shall not amend or obscure this notice or any logos or trademarks of CCDC contained in the Program.

THE PROGRAM IS SUPPLIED TO YOU WITHOUT CHARGE, AND ACCORDINGLY YOU AGREE THAT THE PROGRAM IS PROVIDED ON AN *AS IS* BASIS, AND NO REPRESENTATION IS MADE OR WARRANTY GIVEN, WHETHER WITH REGARD TO THE FUNCTIONALITY OR FITNESS FOR PURPOSE OF THE PROGRAM OR OTHERWISE, AND ALL SUCH REPRESENTATIONS AND WARRANTIES, WHETHER EXPRESSED OR IMPLIED (BY LAW OR OTHERWISE) ARE HEREBY EXCLUDED TO THE FULLEST EXTENT PERMITTED BY LAW. WITHOUT PREJUDICE TO THE FOREGOING IN NO EVENT SHALL CCDC BE LIABLE TO YOU, IN CONTRACT, IN TORT OR OTHERWISE, FOR ANY INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY OR CONSEQUENTIAL LOSS OR DAMAGE, INCLUDING, WITHOUT LIMITATION, ADMINISTRATION COSTS, LOSS OF BUSINESS AND GOODWILL, LOSS UNDER CURRENT AND FUTURE CONTRACTS, LOSS OF PROFIT OR OPPORTUNITY OR FINANCIAL LOSS OF ANY KIND ARISING IN ANY WAY OUT OF OR IN CONNECTION WITH YOUR USE OF THE PROGRAM.

You agree to minimise any adverse effect of downloading and using the Program, including by keeping back up data and implementing adequate disaster recovery procedures. Accordingly, CCDC shall be in no manner liable for any effect which the Program may have on your data, software, hardware or other systems or products.

No amendment, variation or discharge of these terms and conditions is valid unless accepted in writing by both parties.

The failure of either party to exercise or enforce any rights under these terms and conditions shall not amount to a waiver of those rights.

The illegality or invalidity of any part of these terms and conditions shall not affect the legality or validity of the remainder of them.

These terms and conditions are not intended to confer rights on any third party, whether pursuant to the Contracts (Rights of Third Parties) Act 1999 or otherwise, and no third party shall have any right to enforce any provision of these terms and conditions.

The foregoing terms and conditions and any dispute in connection with them shall be governed by and construed in accordance with English law and shall be subject to the exclusive jurisdiction of the English courts.

Free Mercury Windows Online Installer

Note: Free Mercury is only for Non-Commercial use. Please contact us at admin@ccdc.cam.ac.uk for Commercial use.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD-Core licence if you have one

• We recommend that you uninstall all previous versions of Mercury before installing the latest version.
• To install the software, double click on the downloaded file and follow the instructions.
• To install only Mercury and enCIFer please select the "Install only CSD-Community Products" option in the installer. While other CSD Portfolio software and data can be installed, their use will require a valid CSD licence

Free Mercury Windows Online Installer

Note: Free Mercury is only for Non-Commercial use. Please contact us at admin@ccdc.cam.ac.uk for Commercial use.

IMPORTANT: Mercury and EnCIFer now require activation in order to be used. This can be performed for free using the included CCDC Activator tool and selecting the CSD-Community option. You can also activate with a CSD-Core licence if you have one

In order to download this version of Mercury, you must first read and accept the terms of the following licence agreement:

Mercury (the "Program") is a copyright work of the Cambridge Crystallographic Data Centre ("CCDC") and its licensors. In consideration of the access to the Program granted you, you agree to download and use the Program solely in accordance with the following terms. If the Program is supplied to you under a licence with CCDC Software Ltd or under a licence of access agreement to the Cambridge Structural Database System with the CCDC, the terms of that licence shall prevail. Otherwise the terms below shall apply.

You are permitted to download and to use a single copy of the Program and the documentation solely for Non-Commercial purposes and for no other purpose whatsoever. Results generated using the Program may be published, provided all such publications include an acknowledgement of the Program. Within 14 days of permanently discontinuing use of the Program you agree to delete all copies of the downloaded Program from your computers and storage systems.

You may not supply, assign, transfer or sublicense (in whole or part) the Program to any third party as part of a commercial transaction or for any consideration, in money, money's worth or otherwise, or free of charge. The Program shall only be accessible to your employees.

You may not bundle this Program together with any other software product or products without the prior written consent of CCDC.

You may copy the Program only to the extent strictly necessary for backup purposes. Subject thereto or as otherwise expressly permitted by applicable law, you may not copy, reproduce, translate, adapt, decompile, modify, reverse engineer or disassemble the Program. You shall ensure at all times that all copies of the Programs made by you contain the copyright notice issued by CCDC and contained in the Program. You shall not amend or obscure this notice or any logos or trademarks of CCDC contained in the Program.

THE PROGRAM IS SUPPLIED TO YOU WITHOUT CHARGE, AND ACCORDINGLY YOU AGREE THAT THE PROGRAM IS PROVIDED ON AN *AS IS* BASIS, AND NO REPRESENTATION IS MADE OR WARRANTY GIVEN, WHETHER WITH REGARD TO THE FUNCTIONALITY OR FITNESS FOR PURPOSE OF THE PROGRAM OR OTHERWISE, AND ALL SUCH REPRESENTATIONS AND WARRANTIES, WHETHER EXPRESSED OR IMPLIED (BY LAW OR OTHERWISE) ARE HEREBY EXCLUDED TO THE FULLEST EXTENT PERMITTED BY LAW. WITHOUT PREJUDICE TO THE FOREGOING IN NO EVENT SHALL CCDC BE LIABLE TO YOU, IN CONTRACT, IN TORT OR OTHERWISE, FOR ANY INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY OR CONSEQUENTIAL LOSS OR DAMAGE, INCLUDING, WITHOUT LIMITATION, ADMINISTRATION COSTS, LOSS OF BUSINESS AND GOODWILL, LOSS UNDER CURRENT AND FUTURE CONTRACTS, LOSS OF PROFIT OR OPPORTUNITY OR FINANCIAL LOSS OF ANY KIND ARISING IN ANY WAY OUT OF OR IN CONNECTION WITH YOUR USE OF THE PROGRAM.

You agree to minimise any adverse effect of downloading and using the Program, including by keeping back up data and implementing adequate disaster recovery procedures. Accordingly, CCDC shall be in no manner liable for any effect which the Program may have on your data, software, hardware or other systems or products.

No amendment, variation or discharge of these terms and conditions is valid unless accepted in writing by both parties.

The failure of either party to exercise or enforce any rights under these terms and conditions shall not amount to a waiver of those rights.

The illegality or invalidity of any part of these terms and conditions shall not affect the legality or validity of the remainder of them.

These terms and conditions are not intended to confer rights on any third party, whether pursuant to the Contracts (Rights of Third Parties) Act 1999 or otherwise, and no third party shall have any right to enforce any provision of these terms and conditions.

The foregoing terms and conditions and any dispute in connection with them shall be governed by and construed in accordance with English law and shall be subject to the exclusive jurisdiction of the English courts.

Protonated PDB Files

Protonated PDB Files

AstraZeneca Overlays Validation Test Set

Download the validation set by clicking on the link to the left, then unpack with the command

bunzip2 -c validation_overlays.tar.bz2 | tar xvf -

AstraZeneca Overlays Validation Test Set

In order to download this version of the AstraZeneca Molecule Overlay Test Set, you must first read and accept the terms of the following agreement.

The AstraZeneca Molecule Overlay Test Set (the "Test Set") is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Test Set or the use or other dealings in the Test Set.

You agree to minimise any adverse effects of downloading and using the Test Set, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Test Set may have on your data, software, hardware or other systems or products.

Original GOLD Validation Set

Original GOLD Validation Set

In order to download this Test Set, you must first read and accept the terms of the following agreement.

The "Test Set" is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Test Set or the use or other dealings in the Test Set.

You agree to minimise any adverse effects of downloading and using the Test Set, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Test Set may have on your data, software, hardware or other systems or products.

CCDC Astex Validation Set

The CCDC/Astex set consists of the following files:

* protein.mol2 file

* ligand_reference.mol2 file

This contains the ligand pose as found in the PDB entry. Entries with multiple binding modes, such as 1abe, are stored as follows: ligand_reference1.mol2, ligand_reference2.mol2, with the accompanying protein files protein1.mol2 and protein2.mol2.

* ligand_reference_min.mol2 file

This file contains a 'normalised' version of the ligand_reference; a short minimisation run was performed to clean up bond lengths and bond angles. It is the input file used for the docking experiments.

* gold.conf file

The GOLD configuration file can be used with the GOLD docking program. It also contains the centre and radius of the binding site. For covalently-bound ligands, a flag is set in this file and atom numbers of the link are stored.

* water.mol2 file

This file is available for those PDB entries that include a water set; it is currently only available for entries that were not included in the previous GOLD validation set.

CCDC Astex Validation Set

In order to download this Test Set, you must first read and accept the terms of the following agreement.

The "Test Set" is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Test Set or the use or other dealings in the Test Set.

You agree to minimise any adverse effects of downloading and using the Test Set, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Test Set may have on your data, software, hardware or other systems or products.

Astex Diverse Set

The Astex Diverse Set consists of the following files:

* protein.mol2 file

* ligand.mol file

This is both the input and the reference file.

* protein_opt_h_gs.mol2 file

A SYBYL MOL2 file for the protein for which the flexible hydrogen atoms on Ser/Thr/Tyr/Lys residues have been optimised with the GoldScore function.

* protein_opt_h_cs.mol2 file

A SYBYL MOL2 file for the protein for which the flexible hydrogen atoms on Ser/Thr/Tyr/Lys residues have been optimised with the ChemScore function.​

Astex Diverse Set

In order to download this Test Set, you must first read and accept the terms of the following agreement.

The "Test Set" is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Test Set or the use or other dealings in the Test Set.

You agree to minimise any adverse effects of downloading and using the Test Set, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Test Set may have on your data, software, hardware or other systems or products.

Astex Non-native Set

The Astex Non-native Set consists of the following:

Sixty-five directories, one for each native protein selected from the Astex Diverse Set. Each "native" directory contains directories for each non-native structure. For example Astex Diverse Set entry 1gm8 has four non-native structures: 1fxh, 1fxv, 1gkf and 1gm7. The top level directory is called 1gm8 and has 4 subdirectories called 1fxh (non-apo), 1fxv (non-apo), 1gkf (apo), 1gm7 (non-apo). Each subdirectory will contain some or all of the following:

* protein.mol2 file

* ligand001.pdb file

The extracted co-crystallised active site ligand from the non-native protein, only for non-apo structures. Note that the ligand files have not been prepared for docking i.e. bond types and protonation states are likely to be incorrect.

* ligand_other.pdb file

Any other non active site ligands from the protein file.

* other.pdb file

Contains disordered atom coordinates, any other co-factors other than ligands or water.

* water.pdb file

Contains the extracted water atoms.

Note: to obtain the native protein and ligand files for the Non-native Set you will also need to download the Astex Diverse Set.

Astex Non-native Set

In order to download this Test Set, you must first read and accept the terms of the following agreement.

The "Test Set" is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Test Set or the use or other dealings in the Test Set.

You agree to minimise any adverse effects of downloading and using the Test Set, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Test Set may have on your data, software, hardware or other systems or products.

Sutro melting point training data

The download contains supporting data for the article 'Building machine learning small molecule melting points and solubility models using CCDC melting points dataset' including:

• descriptors and melting point training data
• Morgan fingerprints for the training structures

Sutro melting point training data

CCDC Virtual Screening Set

CCDC Virtual Screening Set

In order to download this version of the CCDC Virtual Screening Set, you must first read and accept the terms of the following agreement.

The CCDC Virtual Screening Set (the "Screening Set") is provided “as is” without warranty of any kind, express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and non-infringement. In no event shall the download providers, authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the Test Set or the use or other dealings in the Screening Set.

You agree to minimise any adverse effects of downloading and using the Screening Set, including by keeping back-up data, implementing procedures for scanning of viruses and other harmful components and implementing adequate disaster recovery procedures. Accordingly, CCDC Software Limited and the Cambridge Crystallographic Data Centre shall be in no manner liable for any effect which downloading and installation of the Screening Set may have on your data, software, hardware or other systems or products.

MOE CSD Linker Database 2016

Use of the Database: To use the database in place of the default linker database in the Fragment tools in MOE, simply press “Browse” at the end of the Linker Database line in the dialogue box. Select and remove the default database from the list, then Add this database. You cannot search both databases at the same time, as the default linker database contains multiple conformations per entry in a “packed” form, whereas this CSD-derived database by definition contains just one conformation per entry and is therefore “unpacked”.

If you wish to restrict the options tried in the search to labelled attachment positions (i.e. those where bonds to heavy atoms were broken in the fragmentation procedure above, labelled A0), choose “Configure” at the end of the Operation line in the dialogue box, and check the box for “Labeled linkers”.

On completion of a search using this CSD-derived database, the dialogue box will report that 513,795 linkers have been searched. This is the number of unique linkers in the database, although the number of entries is approximately 3% higher, at 529,177; some linkers are present in the CSD in more than one observed conformation, and these have all been kept where they have all passed the filters.

MOE CSD Linker Database 2016

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDCand your organisation. A copy of the standard Licence Agreement canbe viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txtIf you have any questions, please contact admin@ccdc.cam.ac.uk

Torsion Analyzer CSD torsion library 2016

Download and save the data file to the same location as the Torsion Analyzer software.

Unpack the xml file from the saved zip

You may need to remove older torsion data files in the same location

In case you have any issues, please contact BioSolveIT support at TorsionAnalyzer@biosolveit.de.

Torsion Analyzer CSD torsion library 2016

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDCand your organisation. A copy of the standard Licence Agreement canbe viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txtIf you have any questions, please contact admin@ccdc.cam.ac.uk

Spark CSD Fragment Database from Cresset (Nov 2021)

Please see Cresset's Installation Instructions

Spark CSD Fragment Database from Cresset (Nov 2021)

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDCand your organisation. A copy of the standard Licence Agreement canbe viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txtIf you have any questions, please contact admin@ccdc.cam.ac.uk

BCL-CSD Rotamer Library 2016

Windows installation instructions:

• Save the csd.zip file to your computer and double click it
• Select all files in the folder, click extract-to, select the rotamer library folder in the BCL installation path (e.g. C:\Program Files x32\bcl_3.4\rotamer\library) and then click ok
• Remove csd.zip to conserve space

Linux/Mac installation instructions

• Save the csd.zip file to the rotamer_library folder inside your bcl-installation folder (e.g. ~/bcl_3.4/rotamer_library)
• Open a terminal, navigate to the rotamer_library folder inside your bcl-installation folder, and type unzip csd.zip
• rm csd.zip

The csd rotamer library requires approximately 100 MB of disk space.

BCL-CSD Rotamer Library 2016

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDC and your organisation. A copy of the standard Licence Agreement can be viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txt If you have any questions, please contact admin@ccdc.cam.ac.uk

CSD Index for SeeSAR's "Inspirator" (May 2022)

All operating systems:

• Save the file Inspirator_49mio_CSD_2022-05.zip in a new, empty folder on your computer.
• Unzip the contents by double clicking.
• Open SeeSAR’s settings dialog, and choose the Inspirator tab.
• Choose “Add ReCore Index…”, navigate to your new folder, and select the *.rsx file.
• Click Apply & Close.

Note: You should have at least 10 GB of free disk space and 4 GB of main memory.

In case you have any issues with the extraction of the fragment indices, please contact BioSolveIT support at recore@biosolveit.de.

CSD Index for SeeSAR's "Inspirator" (May 2022)

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDCand your organisation. A copy of the standard Licence Agreement canbe viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txtIf you have any questions, please contact admin@ccdc.cam.ac.uk

CSD Search-Match Database for HighScore Plus (2024.1 release (2024) CSD data)

CSD Search-Match Database for HighScore Plus (2024.1 release (2024) CSD data)

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDC and your organisation. A copy of the standard Licence Agreement can be viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txt If you have any questions, please contact admin@ccdc.cam.ac.uk

CSD Search-Match Database Installation Guide

CSD Search-Match Database Installation Guide

To obtain the username and password for this download, please contact support@ccdc.cam.ac.uk with your current CSD System activation key

Use of this software is governed by an Agreement between the CCDC and your organisation. A copy of the standard Licence Agreement can be viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txt If you have any questions, please contact admin@ccdc.cam.ac.uk

GOLD Cluster Computing 2022.1

• Please refer to the GOLD Cluster Computing Installation Notes for details

GOLD Cluster Computing 2022.1

GOLD Cluster Computing 2022.1 User Guide

GOLD Cluster Computing 2022.1 User Guide