cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccwcb1l
title: CCDC 815239: Experimental Crystal Structure Determination

description: Related Article: J.Bould, J.Machacek, M.G.S.Londesborough, R.Macias, J.D.Kennedy, Z.Bastl, P.Rupper, T.Base|2012|Inorg.Chem.|51|1685|doi:10.1021/ic202000b
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.2.2.33424.99840
title: INVESTIGACIÓN TIPOS MÉTODOS INSTRUMENTOS TÉCNICAS
DOI: 10.5517/ccwcb2m
title: CCDC 815240: Experimental Crystal Structure Determination

description: Related Article: J.Bould, J.Machacek, M.G.S.Londesborough, R.Macias, J.D.Kennedy, Z.Bastl, P.Rupper, T.Base|2012|Inorg.Chem.|51|1685|doi:10.1021/ic202000b
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/ccyg9nb
title: CCDC 877692: Experimental Crystal Structure Determination

description: Related Article: P.Kar, R.Biswas, M.G.B.Drew, A.Frontera, A.Ghosh|2012|Inorg.Chem.|51|1837|doi:10.1021/ic202129a
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/ccyg9qd
title: CCDC 877694: Experimental Crystal Structure Determination

description: Related Article: P.Kar, R.Biswas, M.G.B.Drew, A.Frontera, A.Ghosh|2012|Inorg.Chem.|51|1837|doi:10.1021/ic202129a
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/ccyg9rf
title: CCDC 877695: Experimental Crystal Structure Determination

description: Related Article: Li Wang, Shilie Pan, Lixian Chang, Jianyang Hu, Hongwei Yu|2012|Inorg.Chem.|51|1852|doi:10.1021/ic2021337
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: 10.7910/dvn/yexh25
title: NOAA Baseline Heat Focus Groups: Houston, TX

description: Focus Group Guide and Images for Houston, TX
DOI: 10.5281/zenodo.17408567
title: OpenFF 2.2.1 Relative Binding Free Energy Benchmarks

description: Overview

Relative binding free energy benchmarks of the openff-2.2.1 release using the JACS set from (https://github.com/OpenFreeEnergy/IndustryBenchmarks2024).

Contents

Benchmark variants

The following benchmark variants were run:  * `openff-2.2.1_elf10`: simulations using OpenFF 2.2.1 and AM1BCCELF10 charges using the OpenEye Toolkit.  * `openff-2.2.1_nagl`: simulations using OpenFF 2.2.1 and AshGC v0.1rc3 charges  * `openff-2.2.1_am1bcc`: simulations using OpenFF 2.2.1 and AM1BCC charges calculated using ambertools. Please note that these charges were not assigned to the input conformer, but rather a conformer that was generated at charge assignment time via RDKit through the OpenFF toolkit.

RBFE data

The `data` folder contains all the ddG data for each transformation in each set. These are stored as TSV files within subdirectories for each system in the JACS 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 alsos 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
DOI: 10.5517/ccxdn75
title: CCDC 846307: Experimental Crystal Structure Determination

description: Related Article: Y.Mikata, K.Kawata, S.Iwatsuki, H.Konno|2012|Inorg.Chem.|51|1859|doi:10.1021/ic202159v
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/ccxdn86
title: CCDC 846308: Experimental Crystal Structure Determination

description: Related Article: Y.Mikata, K.Kawata, S.Iwatsuki, H.Konno|2012|Inorg.Chem.|51|1859|doi:10.1021/ic202159v
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.2.2.24269.61925/1
title: Data-Sustainbility-2020
DOI: 10.5517/ccxdn97
title: CCDC 846309: Experimental Crystal Structure Determination

description: Related Article: Y.Mikata, K.Kawata, S.Iwatsuki, H.Konno|2012|Inorg.Chem.|51|1859|doi:10.1021/ic202159v
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.2.2.20914.17606/1
title: Data-Eur-2019
DOI: 10.5517/ccyg9zn
title: CCDC 877702: Experimental Crystal Structure Determination

description: Related Article: S.Kuppuswamy, B.G.Cooper, M.W.Bezpalko, B.M.Foxman, T.M.Powers, C.M.Thomas|2012|Inorg.Chem.|51|1866|doi:10.1021/ic202165z
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/ccygb0q
title: CCDC 877703: Experimental Crystal Structure Determination

description: Related Article: S.Kuppuswamy, B.G.Cooper, M.W.Bezpalko, B.M.Foxman, T.M.Powers, C.M.Thomas|2012|Inorg.Chem.|51|1866|doi:10.1021/ic202165z
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/ccygb1r
title: CCDC 877704: Experimental Crystal Structure Determination

description: Related Article: S.Kuppuswamy, B.G.Cooper, M.W.Bezpalko, B.M.Foxman, T.M.Powers, C.M.Thomas|2012|Inorg.Chem.|51|1866|doi:10.1021/ic202165z
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/ccxbz17
title: CCDC 844689: Experimental Crystal Structure Determination

description: Related Article: Long Jiang, Xian-Rui Meng, Hua Xiang, Ping Ju, Di-Chang Zhong, Tong-Bu Lu|2012|Inorg.Chem.|51|1874|doi:10.1021/ic202168r
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/ccxbz28
title: CCDC 844690: Experimental Crystal Structure Determination

description: Related Article: Long Jiang, Xian-Rui Meng, Hua Xiang, Ping Ju, Di-Chang Zhong, Tong-Bu Lu|2012|Inorg.Chem.|51|1874|doi:10.1021/ic202168r
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.2.2.30456.21762
title: Bonezegei LCD1602 I2C: Arduino Library for 16x2 LCD HD44780 interfaced via PCF8574
DOI: 10.5517/ccxbz39
title: CCDC 844691: Experimental Crystal Structure Determination

description: Related Article: Long Jiang, Xian-Rui Meng, Hua Xiang, Ping Ju, Di-Chang Zhong, Tong-Bu Lu|2012|Inorg.Chem.|51|1874|doi:10.1021/ic202168r
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/ccvctjj
title: CCDC 785928: Experimental Crystal Structure Determination

description: Related Article: M.Kuritani, S.Tashiro, M.Shionoya|2012|Inorg.Chem.|51|1508|doi:10.1021/ic201803c
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/ccygb2s
title: CCDC 877705: Experimental Crystal Structure Determination

description: Related Article: A.K.Gupta, W.B.Tolman|2012|Inorg.Chem.|51|1881|doi:10.1021/ic202214c
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/ccvctkk
title: CCDC 785929: Experimental Crystal Structure Determination

description: Related Article: M.Kuritani, S.Tashiro, M.Shionoya|2012|Inorg.Chem.|51|1508|doi:10.1021/ic201803c
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/ccx4qwm
title: CCDC 838701: Experimental Crystal Structure Determination

description: Related Article: B.Petrovic, Z.D.Bugarcic, A.Dees, I.Ivanovic-Burmazovic, F.W.Heinemann, R.Puchta, S.N.Steinmann, C.Corminboeuf, R.van Eldik|2012|Inorg.Chem.|51|1516|doi:10.1021/ic201807a
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/ccyg7cz
title: CCDC 877621: Experimental Crystal Structure Determination

description: Related Article: H.Yamazaki, S.Igarashi, T.Nagata, M.Yagi|2012|Inorg.Chem.|51|1530|doi:10.1021/ic201797h
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/ccyg7d0
title: CCDC 877622: Experimental Crystal Structure Determination

description: Related Article: H.Yamazaki, S.Igarashi, T.Nagata, M.Yagi|2012|Inorg.Chem.|51|1530|doi:10.1021/ic201797h
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.2.2.16955.80165
title: If both the traits and genes desired in genetic engineering are the more recessive ones then can the operation be simplified to somatic mutations? How? Why?
DOI: 10.5517/ccyg7f1
title: CCDC 877623: Experimental Crystal Structure Determination

description: Related Article: H.Yamazaki, S.Igarashi, T.Nagata, M.Yagi|2012|Inorg.Chem.|51|1530|doi:10.1021/ic201797h
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/ccyg7g2
title: CCDC 877624: Experimental Crystal Structure Determination

description: Related Article: H.Yamazaki, S.Igarashi, T.Nagata, M.Yagi|2012|Inorg.Chem.|51|1530|doi:10.1021/ic201797h
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/ccyg7h3
title: CCDC 877625: Experimental Crystal Structure Determination

description: Related Article: H.Yamazaki, S.Igarashi, T.Nagata, M.Yagi|2012|Inorg.Chem.|51|1530|doi:10.1021/ic201797h
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.2.2.36092.31363
title: GÖRSEL SANATLARDA ALGI VE OPTİK İLLÜZYON KAVRAMLARIN ÖNEMİ (THE IMPORTANCE OF PERCEPTION AND OPTICAL ILLUSION CONCEPTS IN VISUAL ARTS)
DOI: 10.5517/ccyg7j4
title: CCDC 877626: Experimental Crystal Structure Determination

description: Related Article: H.Yamazaki, S.Igarashi, T.Nagata, M.Yagi|2012|Inorg.Chem.|51|1530|doi:10.1021/ic201797h
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/ccyg7m7
title: CCDC 877629: Experimental Crystal Structure Determination

description: Related Article: L.Ferro, P.B.Hitchcock, M.P.Coles, J.R.Fulton|2012|Inorg.Chem.|51|1544|doi:10.1021/ic201841m
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/ccyg7n8
title: CCDC 877630: Experimental Crystal Structure Determination

description: Related Article: L.Ferro, P.B.Hitchcock, M.P.Coles, J.R.Fulton|2012|Inorg.Chem.|51|1544|doi:10.1021/ic201841m
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/ccyg7p9
title: CCDC 877631: Experimental Crystal Structure Determination

description: Related Article: L.Ferro, P.B.Hitchcock, M.P.Coles, J.R.Fulton|2012|Inorg.Chem.|51|1544|doi:10.1021/ic201841m
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/ccyg7qb
title: CCDC 877632: Experimental Crystal Structure Determination

description: Related Article: L.Ferro, P.B.Hitchcock, M.P.Coles, J.R.Fulton|2012|Inorg.Chem.|51|1544|doi:10.1021/ic201841m
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/ccyg7rc
title: CCDC 877633: Experimental Crystal Structure Determination

description: Related Article: L.Ferro, P.B.Hitchcock, M.P.Coles, J.R.Fulton|2012|Inorg.Chem.|51|1544|doi:10.1021/ic201841m
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/ccx33y1
title: CCDC 837153: Experimental Crystal Structure Determination

description: Related Article: M.Volpe, N.C.Mosch-Zanetti|2012|Inorg.Chem.|51|1440|doi:10.1021/ic201681u
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/ccyg7sd
title: CCDC 877634: Experimental Crystal Structure Determination

description: Related Article: L.Ferro, P.B.Hitchcock, M.P.Coles, J.R.Fulton|2012|Inorg.Chem.|51|1544|doi:10.1021/ic201841m
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/ccx33z2
title: CCDC 837154: Experimental Crystal Structure Determination

description: Related Article: M.Volpe, N.C.Mosch-Zanetti|2012|Inorg.Chem.|51|1440|doi:10.1021/ic201681u
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/ccx3404
title: CCDC 837155: Experimental Crystal Structure Determination

description: Related Article: M.Volpe, N.C.Mosch-Zanetti|2012|Inorg.Chem.|51|1440|doi:10.1021/ic201681u
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/ccx3415
title: CCDC 837156: Experimental Crystal Structure Determination

description: Related Article: M.Volpe, N.C.Mosch-Zanetti|2012|Inorg.Chem.|51|1440|doi:10.1021/ic201681u
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/ccx3639
title: CCDC 837220: Experimental Crystal Structure Determination

description: Related Article: M.Volpe, N.C.Mosch-Zanetti|2012|Inorg.Chem.|51|1440|doi:10.1021/ic201681u
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/ccx2rk8
title: CCDC 836800: Experimental Crystal Structure Determination

description: Related Article: E.Stephen, A.J.Blake, E.Carter, D.Collison, E.S.Davies, R.Edge, W.Lewis, D.M.Murphy, C.Wilson, R.O.Gould, A.J.Holder, J.McMaster, M.Schroder|2012|Inorg.Chem.|51|1450|doi:10.1021/ic2017006
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.