cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccys911
title: CCDC 887283: Experimental Crystal Structure Determination

description: Related Article: Luping Liu, Yuan Zhong, Panpan Zhang, Xianxing Jiang, Rui Wang|2012|J.Org.Chem.|77|10228|doi:10.1021/jo301851a
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/ccysg7d
title: CCDC 887444: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysg5b
title: CCDC 887442: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysg38
title: CCDC 887440: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysg49
title: CCDC 887441: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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.17408549
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/ccysg27
title: CCDC 887439: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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: 10.13140/rg.2.2.14027.98087
title: IMPACTO ANECA-ENSEÑANZA VIRTUAL EN SECOND LIFE-INFO, CITAS, WORLDCAT, RG Y ACADEMIA.EDU
DOI: 10.5517/ccysg16
title: CCDC 887438: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysfz3
title: CCDC 887436: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysg05
title: CCDC 887437: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysfy2
title: CCDC 887435: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysfw0
title: CCDC 887433: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysfx1
title: CCDC 887434: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysdlp
title: CCDC 887393: Experimental Crystal Structure Determination

description: Related Article: M.I.Pleshchev,V.Yu.Petukhova,V.V.Kuznetsov,D.V.Khakimov,T.S.Pivina,M.I.Struchkova,Y.V.Nelyubina,N.N.Makhova|2013|Mendeleev Commun.|23|34|doi:10.1016/j.mencom.2013.01.012
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/ccysfvz
title: CCDC 887432: Experimental Crystal Structure Determination

description: Related Article: Hiyam Salem ,Martin Schmitt ,Ulrike Herrlich (née Blumbach) ,Erik Kühnel ,Marcel Brill ,Philipp Nägele ,André Luiz Bogado ,Frank Rominger ,and Peter Hofmann|2013|Organometallics|32|29|doi:10.1021/om300487r
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/ccysblm
title: CCDC 887331: Experimental Crystal Structure Determination

description: Related Article: Xiao-Wen Li, Xue-Jie Li, Yan-Tuan Li, Zhi-Yong Wu, Cui-Wei Yan|2013|J.Photochem.Photobiol.,B|118|22|doi:10.1016/j.jphotobiol.2012.10.009
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/ccysfmr
title: CCDC 887425: Experimental Crystal Structure Determination

description: Related Article: Yun-Wu Li,Kun-Huan He,Xian-He Bu|2013|J.Mater.Chem.A|1|4186|doi:10.1039/C3TA01322G
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/ccysflq
title: CCDC 887424: Experimental Crystal Structure Determination

description: Related Article: Akira Sakakura, Yuki Matsumura, Kazuaki Ishihara|2014|Angew.Chem.,Int.Ed.|53|6131|doi:10.1002/anie.201402934
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/ccysg9g
title: CCDC 887446: Experimental Crystal Structure Determination

description: Related Article: Xiao-Mei Shi, Wei-Ping Dong, Li-Ping Zhu, Xian-Xing Jiang and Rui Wang|2013|Adv.Synth.Catal.|355|3119|doi:10.1002/adsc.201300329
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/ccqqcg7
title: CCDC 676899: Experimental Crystal Structure Determination

description: Related Article: Yong-Mei Hu, Guo-Cai Wang, H.H.-Y.Sung, I.D.Williams, Wen-Cai Ye|2012|Helv.Chim.Acta|95|120|doi:10.1002/hlca.201100236
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/ccwxmds
title: CCDC 831866: Experimental Crystal Structure Determination

description: Related Article: A.Lemmerer|2012|J.Chem.Cryst.|42|338|doi:10.1007/s10870-011-0249-6
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/ccxg5bv
title: CCDC 847767: Experimental Crystal Structure Determination

description: Related Article: C.Kleeberg, A.G.Crawford, A.S.Batsanov, P.Hodgkinson, D.C.Apperley, Man Sing Cheung, Zhenyang Lin, T.B.Marder|2012|J.Org.Chem.|77|785|doi:10.1021/jo202127c
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: 10.15468/dl.tykpzu
title: Occurrence Download

description: A dataset containing 10 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cyprinus carpio",
 "HasCoordinate is true",
 "Country is Namibia"
 ]
}

 The dataset includes 10 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047880-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccwk0q4
title: CCDC 820716: Experimental Crystal Structure Determination

description: Related Article: Dongying Shi, Zhiqiao Wang, Jianjun Xing, Yuye Li, Jie Luo, Lijuan Chen, Junwei Zhao|2012|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|42|30|doi:10.1080/15533174.2011.609224
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: 10.13140/rg.2.2.19290.52161
title: YouTube Address of the video "Aspekte der Ethik des Aristoteles. Tugend, Handlung und Glück" - Lecture held on 14th December 2011 at the Volkshochschule Brigittenau, Vienna within the Programme UMP-University Meets Public - https://www.youtube.com/channel/UCkdxQJJAMFDL24VBu9Zk9Tw
DOI: 10.13140/rg.2.2.23904.25605
title: YouTube Address of the video "Die Epikureer. Die Befreiung von der Angst" - Lecture held on 25th October 2010 at the Volkshochschule Alsergrund, Währing, Döbling, Vienna within the Programme UMP-University Meets Public - https://www.youtube.com/channel/UCkdxQJJAMFDL24VBu9Zk9Tw
DOI: 10.5517/ccwfcd1
title: CCDC 817203: Experimental Crystal Structure Determination

description: Related Article: J.C.Sloop, D.A.Shultz, T.Coote, B.Shepler, U.Sullivan, J.W.Kampf, P.D.Boyle|2012|J.Phys.Org.Chem.|25|314|doi:10.1002/poc.1917
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/ccwfcf2
title: CCDC 817204: Experimental Crystal Structure Determination

description: Related Article: J.C.Sloop, D.A.Shultz, T.Coote, B.Shepler, U.Sullivan, J.W.Kampf, P.D.Boyle|2012|J.Phys.Org.Chem.|25|314|doi:10.1002/poc.1917
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/ccwfcg3
title: CCDC 817205: Experimental Crystal Structure Determination

description: Related Article: J.C.Sloop, D.A.Shultz, T.Coote, B.Shepler, U.Sullivan, J.W.Kampf, P.D.Boyle|2012|J.Phys.Org.Chem.|25|314|doi:10.1002/poc.1917
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/ccrpvmw
title: CCDC 706199: Experimental Crystal Structure Determination

description: Related Article: Sheng-Li Kuang, Hai-Yan Li, Dong-Bin Dang, Xiao-Jing Pan|2012|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|42|59|doi:10.1080/15533174.2011.609229
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/cctm49v
title: CCDC 763167: Experimental Crystal Structure Determination

description: Related Article: Ling-Wei Xue, Yong-Jun Han, Gan-Qing Zhao, Yun-Xiao Feng|2012|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|42|154|doi:10.1080/15533174.2011.609510
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/ccw85y7
title: CCDC 812229: Experimental Crystal Structure Determination

description: Related Article: Ling-Wei Xue, Yong-Jun Han, Gan-Qing Zhao, Yun-Xiao Feng|2012|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|42|154|doi:10.1080/15533174.2011.609510
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/cctctml
title: CCDC 756140: Experimental Crystal Structure Determination

description: Related Article: N.A.Illan-Cabeza, T.Pena-Ruiz, M.N.Moreno-Carretero|2012|J.Mol.Model.|18|815|doi:10.1007/s00894-011-1109-1
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/ccvmwz9
title: CCDC 793692: Experimental Crystal Structure Determination

description: Related Article: K.Tarman, G.J.Palm, A.Porzel, K.Merzweiler, N.Arnold, L.A.Wessjohann, M.Unterseher, U.Lindequist|2012|Phytochem.Lett.|5|83|doi:10.1016/j.phytol.2011.10.006
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/ccxgz7k
title: CCDC 848539: Experimental Crystal Structure Determination

description: Related Article: R.A.Khera, A.Ali, M.Hussain, M.F.Ibad, A.Villinger, P.Langer|2012|ChemCatChem|4|356|doi:10.1002/cctc.201100257
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/ccxgz8l
title: CCDC 848540: Experimental Crystal Structure Determination

description: Related Article: R.A.Khera, A.Ali, M.Hussain, M.F.Ibad, A.Villinger, P.Langer|2012|ChemCatChem|4|356|doi:10.1002/cctc.201100257
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.