cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccx7ptm
title: CCDC 841551: Experimental Crystal Structure Determination

description: Related Article: E.Yamuna, R.A.Kumar, M.Zeller, K.J.R.Prasad|2012|Eur.J.Med.Chem.|47|228|doi:10.1016/j.ejmech.2011.10.046
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/ccx7pvn
title: CCDC 841552: Experimental Crystal Structure Determination

description: Related Article: E.Yamuna, R.A.Kumar, M.Zeller, K.J.R.Prasad|2012|Eur.J.Med.Chem.|47|228|doi:10.1016/j.ejmech.2011.10.046
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/ccxf5hz
title: CCDC 846811: Experimental Crystal Structure Determination

description: Related Article: A.S.Girgis, J.Stawinski, N.S.M.Ismail, H.Farag|2012|Eur.J.Med.Chem.|47|312|doi:10.1016/j.ejmech.2011.10.058
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/ccxf5j0
title: CCDC 846812: Experimental Crystal Structure Determination

description: Related Article: A.S.Girgis, J.Stawinski, N.S.M.Ismail, H.Farag|2012|Eur.J.Med.Chem.|47|312|doi:10.1016/j.ejmech.2011.10.058
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/ccxdy8h
title: CCDC 846587: Experimental Crystal Structure Determination

description: Related Article: M.Bender, J.Christoffers|2011|Z.Naturforsch.,B:Chem.Sci.|66|1209|doi:10.5560/ZNB.2011.66b1209
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/ccxkwfr
title: CCDC 851335: Experimental Crystal Structure Determination

description: Related Article: R.F.M.Elshaarawy, C.Janiak|2011|Z.Naturforsch.,B:Chem.Sci.|66|1202|doi:10.5560/ZNB.2011.66b1202
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/ccxdy9j
title: CCDC 846588: Experimental Crystal Structure Determination

description: Related Article: M.Bender, J.Christoffers|2011|Z.Naturforsch.,B:Chem.Sci.|66|1209|doi:10.5560/ZNB.2011.66b1209
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/ccxdybk
title: CCDC 846589: Experimental Crystal Structure Determination

description: Related Article: M.Bender, J.Christoffers|2011|Z.Naturforsch.,B:Chem.Sci.|66|1209|doi:10.5560/ZNB.2011.66b1209
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/ccxdycl
title: CCDC 846590: Experimental Crystal Structure Determination

description: Related Article: M.Bender, J.Christoffers|2011|Z.Naturforsch.,B:Chem.Sci.|66|1209|doi:10.5560/ZNB.2011.66b1209
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/ccx8hk6
title: CCDC 842318: Experimental Crystal Structure Determination

description: Related Article: F.Schurz, M.Jansen|2011|Z.Naturforsch.,B:Chem.Sci.|66|1225|doi:10.5560/ZNB.2011.66b1225
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/ccx8hl7
title: CCDC 842319: Experimental Crystal Structure Determination

description: Related Article: F.Schurz, M.Jansen|2011|Z.Naturforsch.,B:Chem.Sci.|66|1225|doi:10.5560/ZNB.2011.66b1225
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/ccvz9lp
title: CCDC 803693: Experimental Crystal Structure Determination

description: Related Article: Tie-Jun Cai, Shu-Zi Lu, Chuan-Lei Zhang, Yi-lan Huang, Ren-yuan Liu, Qian Deng|2011|Z.Naturforsch.,B:Chem.Sci.|66|1231|doi:10.5560/ZNB.2011.66b1231
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/ccxg3fw
title: CCDC 847708: Experimental Crystal Structure Determination

description: Related Article: Lin-Heng Wei, Zi-liang Wang, Ming-Xue Li|2011|Z.Naturforsch.,B:Chem.Sci.|66|1237|doi:10.5560/ZNB.2011.66b1237
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/ccy5fwd
title: CCDC 869174: Experimental Crystal Structure Determination

description: Related Article: M.F.Ibad, P.Langer, A.Schulz, A.Villinger|2011|J.Am.Chem.Soc.|133|21016|doi:10.1021/ja209693a
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/ccwwyj6
title: CCDC 831219: Experimental Crystal Structure Determination

description: Related Article: Baiyan Li, Zhijuan Zhang, Yi Li, Kexin Yao, Yihan Zhu, Zhiyong Deng, Fen Yang, Xiaojing Zhou, Guanghua Li, Haohan Wu, N.Nijem, Y.J.Chabal, Zhiping Lai, Yu Han, Zhan Shi, Shouhua Feng, Jing Li|2012|Angew.Chem.,Int.Ed.|51|1412|doi:10.1002/anie.201105966
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/ccy5fxf
title: CCDC 869175: Experimental Crystal Structure Determination

description: Related Article: M.F.Ibad, P.Langer, A.Schulz, A.Villinger|2011|J.Am.Chem.Soc.|133|21016|doi:10.1021/ja209693a
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/ccyfq35
title: CCDC 877117: Experimental Crystal Structure Determination

description: Related Article: Y.-F.Deng, X.Nie, C.-H.Zhang|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m517|doi:10.1107/S1600536812013050
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/ccyfq57
title: CCDC 877119: Experimental Crystal Structure Determination

description: Related Article: O.Aydin, N.C.Delibas, H.Necefoglu, T.Hokelek|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m521|doi:10.1107/S160053681201330X
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.17260409
title: Data for "Predicting stable cage structures by enumerating stoichiometry and topology"

description: Archives of atomlite databases and structures (as .mol files) containing data of models generated in TBD, DOI: TBD

There are four atomlite databases (structures and properties can be read from them using the topology_scrambler code, or any other atomlite scripts).



genetic4.db: Prediction of heteroleptic M9 structures, including all structures for all four building block runs through the hierarchical genetic algorithm, including all stoichiometries.

mgencs2.db: Prediction of tritopic + ditopic containing structures, including structures not present in the final manuscript. This does not include the parameter optimised structures.

mgencs3.db: Prediction of four component stirrup structures, including all other building block configurations and structures evaluated

mgencs6.db: Atomistic structure prediction dataset, including all evaluated structures
DOI: 10.5517/ccyfq68
title: CCDC 877120: Experimental Crystal Structure Determination

description: Related Article: Shao-Wei Tong, Shi-Jie Li, Wen-Dong Song, Dong-Liang Miao, Qi Deng|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m523|doi:10.1107/S1600536812013347
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/ccyfq79
title: CCDC 877121: Experimental Crystal Structure Determination

description: Related Article: T.G.Roy, D.Palit, B.C.Nath, S.W.Ng, E.R.T.Tiekink|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m525|doi:10.1107/S1600536812013232
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/ccv9ymp
title: CCDC 784133: Experimental Crystal Structure Determination

description: Related Article: F.Bentiss, M.Outirite, M.Lagrenee, M.Saadi, L.E.Ammari|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m360|doi:10.1107/S1600536812008732
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.17260408
title: Data for "Predicting stable cage structures by enumerating stoichiometry and topology"

description: Archives of atomlite databases and structures (as .mol files) containing data of models generated in TBD, DOI: TBD

There are four atomlite databases (structures and properties can be read from them using the topology_scrambler code, or any other atomlite scripts).



genetic4.db: Prediction of heteroleptic M9 structures, including all structures for all four building block runs through the hierarchical genetic algorithm, including all stoichiometries.

mgencs2.db: Prediction of tritopic + ditopic containing structures, including structures not present in the final manuscript. This does not include the parameter optimised structures.

mgencs3.db: Prediction of four component stirrup structures, including all other building block configurations and structures evaluated

mgencs6.db: Atomistic structure prediction dataset, including all evaluated structures
DOI: 10.5517/ccxkdg9
title: CCDC 850871: Experimental Crystal Structure Determination

description: Related Article: Chang-Ge Zheng, Peng Zhang, Ping Li, Pei-Pei Zhang|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m368|doi:10.1107/S1600536812005429
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/ccxrr8n
title: CCDC 856972: Experimental Crystal Structure Determination

description: Related Article: A.H.Haines, D.L.Hughes|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m377|doi:10.1107/S1600536812007210
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/ccyg0ds
title: CCDC 877405: Experimental Crystal Structure Determination

description: Related Article: I.D.Brown|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m393|doi:10.1107/S1600536812009683
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/ccsd65j
title: CCDC 726707: Experimental Crystal Structure Determination

description: Related Article: Huimin Wang, Xiaojun Gu, Bingbing Zhang, Haiquan Su|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m411|doi:10.1107/S1600536812009816
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/ccx98r6
title: CCDC 843068: Experimental Crystal Structure Determination

description: Related Article: Fu-Jun Yin, Li-Jun Han, Zhao Hong, Xing-You Xu, Li Ren|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m416|doi:10.1107/S1600536812010021
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/ccyg0ft
title: CCDC 877406: Experimental Crystal Structure Determination

description: Related Article: H.Chiniforoshan, M.Jazestani, B.Notash|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m417|doi:10.1107/S1600536812009890
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.y8nwvc
title: Occurrence Download

description: A dataset containing 8 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Parkinsonia aculeata",
 "HasCoordinate is true",
 "Country is Namibia"
 ]
}

 The dataset includes 8 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047727-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccsm32k
title: CCDC 733338: Experimental Crystal Structure Determination

description: Related Article: G.Kastas, C.Kocabiyik|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m425|doi:10.1107/S1600536812010525
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/ccyg0jx
title: CCDC 877409: Experimental Crystal Structure Determination

description: Related Article: Kun-Miao Wang, Zhi-Hua Liu, Qi Zheng, Chun-Bo Liu, Ming-Ming Miao|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m427|doi:10.1107/S160053681201046X
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/ccyg0lz
title: CCDC 877411: Experimental Crystal Structure Determination

description: Related Article: A.Cadiau, K.Adil|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m449|doi:10.1107/S1600536812011245
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/ccxk8nc
title: CCDC 850753: Experimental Crystal Structure Determination

description: Related Article: O.Dehbi, S.Keraghel, S.Bouacida, F.Benghanem, A.Ourari|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m457|doi:10.1107/S1600536812011075
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/ccyg0q3
title: CCDC 877415: Experimental Crystal Structure Determination

description: Related Article: P.Dinake, P.E.Prokhorova, V.S.Talanov, R.J.Butcher, G.G.Talanova|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m460|doi:10.1107/S1600536812010768
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/cc96ly0
title: CCDC 274472: Experimental Crystal Structure Determination

description: Related Article: M.L.Williams, S.P.C.Dunstan, P.C.Healy, E.R.T.Tiekink|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m473|doi:10.1107/S1600536812011609
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/ccyg0s5
title: CCDC 877417: Experimental Crystal Structure Determination

description: Related Article: D.Volz, M.Nieger, S.Brase|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m466|doi:10.1107/S1600536812011051
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/ccyg0w8
title: CCDC 877420: Experimental Crystal Structure Determination

description: Related Article: Kwang Ha|2012|Acta Crystallogr.,Sect.E:Struct.Rep.Online|68|m501|doi:10.1107/S1600536812012081
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.