cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccp5fkt
title: CCDC 630836: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwdc9x
title: CCDC 816239: Experimental Crystal Structure Determination

description: Related Article: D.Ghereg, H.Gornitzka, J.Escudie, S.Ladeira|2010|Inorg.Chem.|49|10497|doi:10.1021/ic1014913
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccp5flv
title: CCDC 630837: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccp5fnx
title: CCDC 630839: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccp5fpy
title: CCDC 630840: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty52z
title: CCDC 772801: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty530
title: CCDC 772802: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty541
title: CCDC 772803: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty552
title: CCDC 772804: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty563
title: CCDC 772805: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty574
title: CCDC 772806: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty585
title: CCDC 772807: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty596
title: CCDC 772808: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.17402654
title: OpenFF 2.3.0rc2 Relative Binding Free Energy Benchmarks

description: Overview

Relative binding free energy benchmarks of the openff-2.3.0rc2 release using the JACS set from (https://github.com/OpenFreeEnergy/IndustryBenchmarks2024).

Contents

Benchmark variants

The following benchmark variants were run:  * `openff-2.3.0rc2_elf10`: simulations using OpenFF 2.3.0rc2 and AM1BCCELF10 charges using the OpenEye Toolkit.  * `openff-2.3.0rc2_nagl`: simulations using OpenFF 2.3.0rc2 and AshGC v0.1rc3 charges

For additional validation, an extra 3 replica were run for both variants across all sets. Results have been collated in separatefiles which are labelled with the tag `6replica` in their name.

RBFE data

The `data` folder contains all the ddG data for each transformation in each set.

Per system data files

These are stored as TSV files within subdirectories for each system in the JACS set.Reference CSV data (labelled as `{system}_ref.csv`), taken from the Ross et al. 2023 dataset (https://github.com/schrodinger/public_binding_free_energy_benchmark)can also be found.

Aggregate dG and ddG files

CSV files with all the dG and ddG values for all datasets can be found in `data`.

Simulation details

* All simulations were carried out using the RelativeHybridTopology protocol in OpenFE v1.4.* Mappings were created using Kartograf, these are the same as those used in the OpenFE industry benchmarks.* Transformation edges were created using Lomap, these are the same as those used in the OpenFE industry benchmarks.* Simulations used openfe default settings, except the following:  * Dodecahedron solvent box with 1 nm padding in complex and 1.5 nm padding in solvent  * 2.5 ps HREX exchange rate  * 0.9 nm short range interaction cutoff  * 3 replica were originally run, and then a further 3 were added to the `6replica` files.
DOI: 10.5517/ccty5b7
title: CCDC 772809: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty5c8
title: CCDC 772810: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty5d9
title: CCDC 772811: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty5fb
title: CCDC 772812: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty5gc
title: CCDC 772813: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty5hd
title: CCDC 772814: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccty5jf
title: CCDC 772815: Experimental Crystal Structure Determination

description: Related Article: Xiao-Qing Zhao, Ping Cui, Bin Zhao, Wei Shi, Peng Cheng|2011|Dalton Trans.|40|805|doi:10.1039/c0dt00516a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccvbphb
title: CCDC 784842: Experimental Crystal Structure Determination

description: Related Article: R.Girotti, A.Romerosa, S.Manas, M.Serrano-Ruiz, R.Perutz|2011|Dalton Trans.|40|828|doi:10.1039/c0dt00885k
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccvbpjc
title: CCDC 784843: Experimental Crystal Structure Determination

description: Related Article: R.Girotti, A.Romerosa, S.Manas, M.Serrano-Ruiz, R.Perutz|2011|Dalton Trans.|40|828|doi:10.1039/c0dt00885k
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccvbpkd
title: CCDC 784844: Experimental Crystal Structure Determination

description: Related Article: R.Girotti, A.Romerosa, S.Manas, M.Serrano-Ruiz, R.Perutz|2011|Dalton Trans.|40|828|doi:10.1039/c0dt00885k
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccv926d
title: CCDC 783283: Experimental Crystal Structure Determination

description: Related Article: Li-Cheng Song, Zhao-Jun Xie, Xu-Feng Liu, Jiang-Bo Ming, Jian-Hua Ge, Xiao-Guan Zhang, Tian-Ying Yan, Peng Gao|2011|Dalton Trans.|40|837|doi:10.1039/c0dt00909a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccv927f
title: CCDC 783284: Experimental Crystal Structure Determination

description: Related Article: Li-Cheng Song, Zhao-Jun Xie, Xu-Feng Liu, Jiang-Bo Ming, Jian-Hua Ge, Xiao-Guan Zhang, Tian-Ying Yan, Peng Gao|2011|Dalton Trans.|40|837|doi:10.1039/c0dt00909a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cctdxy1
title: CCDC 757204: Experimental Crystal Structure Determination

description: Related Article: M.Lohan, F.Justand, T.Roisnel, P.Ecorchard, H.Lang, C.Lapinte|2010|Organometallics|29|4804|doi:10.1021/om100003z
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccv928g
title: CCDC 783285: Experimental Crystal Structure Determination

description: Related Article: Li-Cheng Song, Zhao-Jun Xie, Xu-Feng Liu, Jiang-Bo Ming, Jian-Hua Ge, Xiao-Guan Zhang, Tian-Ying Yan, Peng Gao|2011|Dalton Trans.|40|837|doi:10.1039/c0dt00909a
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cctdxz2
title: CCDC 757205: Experimental Crystal Structure Determination

description: Related Article: M.Lohan, F.Justand, T.Roisnel, P.Ecorchard, H.Lang, C.Lapinte|2010|Organometallics|29|4804|doi:10.1021/om100003z
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cctdy04
title: CCDC 757206: Experimental Crystal Structure Determination

description: Related Article: M.Lohan, F.Justand, T.Roisnel, P.Ecorchard, H.Lang, C.Lapinte|2010|Organometallics|29|4804|doi:10.1021/om100003z
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccrzhpw
title: CCDC 714509: Experimental Crystal Structure Determination

description: Related Article: S.Dastgir, K.S.Coleman, A.R.Cowley, M.L.H.Green|2010|Organometallics|29|4858|doi:10.1021/om1000327
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccrzhry
title: CCDC 714511: Experimental Crystal Structure Determination

description: Related Article: S.Dastgir, K.S.Coleman, A.R.Cowley, M.L.H.Green|2010|Organometallics|29|4858|doi:10.1021/om1000327
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwbf2p
title: CCDC 814372: Experimental Crystal Structure Determination

description: Related Article: T.C.Coombs, Wenwei Huang, E.C.Garnier-Amblard, L.S.Liebeskind|2010|Organometallics|29|5083|doi:10.1021/om100305f
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwbf3q
title: CCDC 814373: Experimental Crystal Structure Determination

description: Related Article: T.C.Coombs, Wenwei Huang, E.C.Garnier-Amblard, L.S.Liebeskind|2010|Organometallics|29|5083|doi:10.1021/om100305f
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwbf4r
title: CCDC 814374: Experimental Crystal Structure Determination

description: Related Article: T.C.Coombs, Wenwei Huang, E.C.Garnier-Amblard, L.S.Liebeskind|2010|Organometallics|29|5083|doi:10.1021/om100305f
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwbhpc
title: CCDC 814453: Experimental Crystal Structure Determination

description: Related Article: R.R.Schrock, A.J.Jiang, S.C.Marinescu, J.H.Simpson, P.Muller|2010|Organometallics|29|5241|doi:10.1021/om100363g
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwbhqd
title: CCDC 814454: Experimental Crystal Structure Determination

description: Related Article: R.R.Schrock, A.J.Jiang, S.C.Marinescu, J.H.Simpson, P.Muller|2010|Organometallics|29|5241|doi:10.1021/om100363g
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwbhrf
title: CCDC 814455: Experimental Crystal Structure Determination

description: Related Article: R.R.Schrock, A.J.Jiang, S.C.Marinescu, J.H.Simpson, P.Muller|2010|Organometallics|29|5241|doi:10.1021/om100363g
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.