cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1myl8f
title: CCDC 1517985: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1myl9g
title: CCDC 1517986: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylbh
title: CCDC 1517987: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylcj
title: CCDC 1517988: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1myldk
title: CCDC 1517989: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylfl
title: CCDC 1517990: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylgm
title: CCDC 1517991: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylhn
title: CCDC 1517992: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1myljp
title: CCDC 1517993: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylkq
title: CCDC 1517994: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1myllr
title: CCDC 1517995: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylms
title: CCDC 1517996: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylnt
title: CCDC 1517997: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylpv
title: CCDC 1517998: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1jrvy2
title: CCDC 1423115: Experimental Crystal Structure Determination

description: Related Article: Ivan Maisuls, Ezequiel Wolcan, Oscar E. Piro, Eduardo E. Castellano,Gabriela Petroselli, Rosa Erra-Balsells, Franco M. Cabrerizo and Gustavo T. Ruiz|2017|Chem. Sel.|2|8666|doi:10.1002/slct.201701961
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/ccdc.csd.cc1mylqw
title: CCDC 1517999: Experimental Crystal Structure Determination

description: Related Article: Christopher R. M. Asquith , Lidia S. Konstantinova, Graham J. Tizzard, Tuomo Laitinen, Simon J. Coles, Oleg A. Rakitin, Stephen T. Hilton|2019|Synlett|30|156|doi:10.1055/s-0037-1611692
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/ccdc.csd.cc1mylrx
title: CCDC 1518000: Experimental Crystal Structure Determination

description: Related Article: Samuel G. Dunning, Ana J. Nuñez, Matthew D. Moore, Alexander Steiner, Vincent M. Lynch, Jonathan L. Sessler, Bradley J. Holliday, Simon M. Humphrey|2017|Chem (Cell Press)|2|579|doi:10.1016/j.chempr.2017.02.010
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/ccdc.csd.ccylzt9
title: CCDC 882192: Experimental Crystal Structure Determination

description: Related Article: Jiao Yinchun, Deng Shuang|2017|Z.Kristallogr.-New Cryst.Struct.|232|129|doi:10.1515/ncrs-2016-0187
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/ccdc.csd.cc1mylv0
title: CCDC 1518003: Experimental Crystal Structure Determination

description: Related Article: Dan Wang,  Shuai Liu,  Xin-Chan Lan,  Armando Paniagua,  Wen-Juan Hao,  Guigen Li,  Shu-Jiang Tu,  Bo Jiang|2017|Adv.Synth.Catal.|359|3186|doi:10.1002/adsc.201700543
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/ccdc.csd.cc1mylw1
title: CCDC 1518004: Experimental Crystal Structure Determination

description: Related Article: Dan Wang,  Shuai Liu,  Xin-Chan Lan,  Armando Paniagua,  Wen-Juan Hao,  Guigen Li,  Shu-Jiang Tu,  Bo Jiang|2017|Adv.Synth.Catal.|359|3186|doi:10.1002/adsc.201700543
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/ccdc.csd.cc1mylx2
title: CCDC 1518005: Experimental Crystal Structure Determination

description: Related Article: Dan Wang,  Shuai Liu,  Xin-Chan Lan,  Armando Paniagua,  Wen-Juan Hao,  Guigen Li,  Shu-Jiang Tu,  Bo Jiang|2017|Adv.Synth.Catal.|359|3186|doi:10.1002/adsc.201700543
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/ccdc.csd.cc1myly3
title: CCDC 1518006: Experimental Crystal Structure Determination

description: Related Article: Dan Wang,  Shuai Liu,  Xin-Chan Lan,  Armando Paniagua,  Wen-Juan Hao,  Guigen Li,  Shu-Jiang Tu,  Bo Jiang|2017|Adv.Synth.Catal.|359|3186|doi:10.1002/adsc.201700543
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.15315406
title: Profiles of rankings by the Mallows model

description: Dataset description

This dataset contains profiles of rankings sampled using the Mallows model (Mallows, 1957), through the Repeated Insertion Model (Doignon et al, 2004). Profiles with different characteristics are included, and the following parameter values were considered:



Number of alternatives: {3, 4, …, 16, 20, 25, 30}

Number of voters: {10, 25, 75, 100, 125, …, 1000}

Mallows model dispersion: {0.1, 0.4, 0.5, 0.6, 0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 0.99, 0.999, 1.0}


For every combination of the following parameters, there are 1000 profiles without nomalising the dispersion and 1000 profiles with the normalised dispersion (Boehmer et al, 2023) regarding the number of alternatives. The central ranking considered can be set when loading the data from disk.

 

If you use this dataset, please cite the Zenodo entry.

Central ranking considerations

We have design this dataset trying to maximise its flexibility. Thus, we have sampled permutations of the central ranking considered for the Mallows model. When loading a profile, these permutations are mapped with the central ranking to obtain the final rankings. By doing so, the user can choose which central ranking to consider, rather than sampling the data again for that central ranking.

For example, the following profile for 4 alternatives, given by:




Permutation
Votes


[1, 2, 0, 3]
3


[0, 3, 2, 1]
2




is transformed to the final profile by mapping the permutation of the central ranking for each ranking of the profile. For instance, for the central ranking [3, 2, 1, 0], the final profile would be:




Ranking
Votes


[2, 1, 3, 0]
3


[3, 0, 1, 2]
2




File distribution

The dataset is provided as two zip files, as it exceeded the number of files limit. Each zip file gathers the profiles corresponding to normalising or not the dispersion. Please, decompress them in the directory used for storing the dataset locally.

 

The linked GitHub repository gathers the code used for the generation of the data, and includes the functions to load the profiles and calculate the outranking matrix of a profile.

Summary of changes to previous version



The dataset has been updated to be suitable for use regardless of the central rankings considered by the authors. This has been achieved by sampling permutations of the central ranking.

The structure of the Parquet dataset has been modified for greater efficiency, enabling users to download data with or without dispersion normalisation independently.

Data for dispersion levels of 0.99 and 0.999 has also been added.
DOI: 10.5517/ccdc.csd.cc1mylz4
title: CCDC 1518007: Experimental Crystal Structure Determination

description: Related Article: Kellan N. Lamb,  Richard A. Squitieri,  Srinivasa R. Chintala,  Ada J. Kwong,  Edward I. Balmond,  Cristian Soldi,  Olga Dmitrenko,  Marta Castiñeira Reis,  Ryan Chung,  J. Bennett Addison,  James C. Fettinger,  Jason E. Hein,  Dean J. Tantillo,  Joseph M. Fox and Jared T. Shaw|2017|Chem.-Eur.J.|23|11843|doi:10.1002/chem.201701630
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.17358183
title: Profiles of rankings by the Mallows model

description: Dataset description

This dataset contains profiles of rankings sampled using the Mallows model (Mallows, 1957), through the Repeated Insertion Model (Doignon et al, 2004). Profiles with different characteristics are included, and the following parameter values were considered:



Number of alternatives: {3, 4, …, 16, 20, 25, 30}

Number of voters: {10, 25, 75, 100, 125, …, 1000}

Mallows model dispersion: {0.1, 0.4, 0.5, 0.6, 0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 0.99, 0.999, 1.0}


For every combination of the following parameters, there are 1000 profiles without nomalising the dispersion and 1000 profiles with the normalised dispersion (Boehmer et al, 2023) regarding the number of alternatives. The central ranking considered can be set when loading the data from disk.

 

If you use this dataset, please cite the Zenodo entry.

Central ranking considerations

We have design this dataset trying to maximise its flexibility. Thus, we have sampled permutations of the central ranking considered for the Mallows model. When loading a profile, these permutations are mapped with the central ranking to obtain the final rankings. By doing so, the user can choose which central ranking to consider, rather than sampling the data again for that central ranking.

For example, the following profile for 4 alternatives, given by:




Permutation
Votes


[1, 2, 0, 3]
3


[0, 3, 2, 1]
2




is transformed to the final profile by mapping the permutation of the central ranking for each ranking of the profile. For instance, for the central ranking [3, 2, 1, 0], the final profile would be:




Ranking
Votes


[2, 1, 3, 0]
3


[3, 0, 1, 2]
2




File distribution

The dataset is provided as two zip files, as it exceeded the number of files limit. Each zip file gathers the profiles corresponding to normalising or not the dispersion. Please, decompress them in the directory used for storing the dataset locally.

 

The linked GitHub repository gathers the code used for the generation of the data, and includes the functions to load the profiles and calculate the outranking matrix of a profile.

Summary of changes to previous version



The dataset has been updated to be suitable for use regardless of the central rankings considered by the authors. This has been achieved by sampling permutations of the central ranking.

The structure of the Parquet dataset has been modified for greater efficiency, enabling users to download data with or without dispersion normalisation independently.

Data for dispersion levels of 0.99 and 0.999 has also been added.
DOI: 10.5517/ccdc.csd.cc1mym4b
title: CCDC 1518012: Experimental Crystal Structure Determination

description: Related Article: Bi-Qun Zou, Qi-Pin Qin, Yu-Xia Bai, Qian-Qian Cao, Ye Zhang, Yan-Cheng Liu, Zhen-Feng Chen, Hong Liang|2017|MedChemComm|8|633|doi:10.1039/C6MD00644B
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/ccdc.csd.cc1mysmz
title: CCDC 1518182: Experimental Crystal Structure Determination

description: Related Article: Tony Wheellyam Pouambeka, Ge Zhang, Guang-Fan Zheng, Guo-Xing Xu, Qian Zhang, Tao Xiong, Qian Zhang|2017|Org.Chem.Front.|4|1420|doi:10.1039/C7QO00146K
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/ccdc.csd.cc1mghk4
title: CCDC 1503486: Experimental Crystal Structure Determination

description: Related Article: Alexandre A. Oliveira, Gabriele M. C. Perdigão, Luana E. Rodrigues, Jeferson G. da Silva, Elaine M. Souza-Fagundes, Jacqueline A. Takahashi, Willian R. Rocha, Heloisa Beraldo|2017|Dalton Trans.|46|918|doi:10.1039/C6DT03657K
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/ccdc.csd.cc1mghl5
title: CCDC 1503487: Experimental Crystal Structure Determination

description: Related Article: Alexandre A. Oliveira, Gabriele M. C. Perdigão, Luana E. Rodrigues, Jeferson G. da Silva, Elaine M. Souza-Fagundes, Jacqueline A. Takahashi, Willian R. Rocha, Heloisa Beraldo|2017|Dalton Trans.|46|918|doi:10.1039/C6DT03657K
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.