cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2f01n5
title: CCDC 2234376: Experimental Crystal Structure Determination

description: Related Article: Ahmad Daher, Asmae Bousfiha, Iogann Tolbatov, Clève D. Mboyi, Hélène Cattey, Thierry Roisnel, Paul Fleurat‐Lessard, Muriel Hissler, Jean‐Cyrille Hierso, Pierre‐Antoine Bouit, Julien Roger|2023|Angew.Chem.,Int.Ed.|62|e202300571|doi:10.1002/anie.202300571
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.cc2f01p6
title: CCDC 2234377: Experimental Crystal Structure Determination

description: Related Article: Ahmad Daher, Asmae Bousfiha, Iogann Tolbatov, Clève D. Mboyi, Hélène Cattey, Thierry Roisnel, Paul Fleurat‐Lessard, Muriel Hissler, Jean‐Cyrille Hierso, Pierre‐Antoine Bouit, Julien Roger|2023|Angew.Chem.,Int.Ed.|62|e202300571|doi:10.1002/anie.202300571
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.cc2f0bjb
title: CCDC 2234651: Experimental Crystal Structure Determination

description: Related Article: Ravichandran Logeswaran, Masilamani Jeganmohan|2023|J.Org.Chem.|88|4554|doi:10.1021/acs.joc.3c00036
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.cc2f0mcg
title: CCDC 2234925: Experimental Crystal Structure Determination

description: Related Article: Yizhen Chen, Mengyuan Wu, Dongmin Wang, Ningning Yuan, Lei Xu, Gengwen Tan|2023|Organometallics|42|538|doi:10.1021/acs.organomet.3c00010
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.cc2f0mdh
title: CCDC 2234926: Experimental Crystal Structure Determination

description: Related Article: Yizhen Chen, Mengyuan Wu, Dongmin Wang, Ningning Yuan, Lei Xu, Gengwen Tan|2023|Organometallics|42|538|doi:10.1021/acs.organomet.3c00010
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.cc2f0mfj
title: CCDC 2234927: Experimental Crystal Structure Determination

description: Related Article: Yizhen Chen, Mengyuan Wu, Dongmin Wang, Ningning Yuan, Lei Xu, Gengwen Tan|2023|Organometallics|42|538|doi:10.1021/acs.organomet.3c00010
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.cc2f0xcr
title: CCDC 2235204: Experimental Crystal Structure Determination

description: Related Article: Desirée Steuernagel, David Rombach, Daniel Sack, Martin Koos, Burkhard Luy, Hans‐Achim Wagenknecht|2023|ChemPhotoChem|7|e202200289|doi:10.1002/cptc.202200289
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.cc2dqp1w
title: CCDC 2226328: Experimental Crystal Structure Determination

description: Related Article: Changkai Shan, Shicheng Dong, Shenglai Yao, Jun Zhu, Matthias Driess|2023|J.Am.Chem.Soc.|145|7084|doi:10.1021/jacs.3c00722
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.cc2bmxb7
title: CCDC 2164089: Experimental Crystal Structure Determination

description: Related Article: Fan Yang, Moli Sang, Jing‐Rong Lu, Hui‐Min Zhao, Yike Zou, Wei Wu, Yong Yu, Ya‐Wei Liu, Wencheng Ma, Yun Zhang, Wei Zhang, Hou‐Wen Lin|2023|Angew.Chem.,Int.Ed.|62|e202218085|doi:10.1002/anie.202218085
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.cc2bmxc8
title: CCDC 2164090: Experimental Crystal Structure Determination

description: Related Article: Fan Yang, Moli Sang, Jing‐Rong Lu, Hui‐Min Zhao, Yike Zou, Wei Wu, Yong Yu, Ya‐Wei Liu, Wencheng Ma, Yun Zhang, Wei Zhang, Hou‐Wen Lin|2023|Angew.Chem.,Int.Ed.|62|e202218085|doi:10.1002/anie.202218085
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.cc2bmxd9
title: CCDC 2164091: Experimental Crystal Structure Determination

description: Related Article: Fan Yang, Moli Sang, Jing‐Rong Lu, Hui‐Min Zhao, Yike Zou, Wei Wu, Yong Yu, Ya‐Wei Liu, Wencheng Ma, Yun Zhang, Wei Zhang, Hou‐Wen Lin|2023|Angew.Chem.,Int.Ed.|62|e202218085|doi:10.1002/anie.202218085
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.cc2bmxfb
title: CCDC 2164092: Experimental Crystal Structure Determination

description: Related Article: Fan Yang, Moli Sang, Jing‐Rong Lu, Hui‐Min Zhao, Yike Zou, Wei Wu, Yong Yu, Ya‐Wei Liu, Wencheng Ma, Yun Zhang, Wei Zhang, Hou‐Wen Lin|2023|Angew.Chem.,Int.Ed.|62|e202218085|doi:10.1002/anie.202218085
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.cc2db11v
title: CCDC 2214176: Experimental Crystal Structure Determination

description: Related Article: Ahmad Daher, Asmae Bousfiha, Iogann Tolbatov, Clève D. Mboyi, Hélène Cattey, Thierry Roisnel, Paul Fleurat‐Lessard, Muriel Hissler, Jean‐Cyrille Hierso, Pierre‐Antoine Bouit, Julien Roger|2023|Angew.Chem.,Int.Ed.|62|e202300571|doi:10.1002/anie.202300571
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.cc2f18d5
title: CCDC 2235546: Experimental Crystal Structure Determination

description: Related Article: Yang Li, Lijun Li, Changyou Guo, Qinqin Yan, Hongxun Zhou, Ying Wang, Zhong-Quan Liu, Zejiang Li|2023|J.Org.Chem.|88|4854|doi:10.1021/acs.joc.3c00087
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.cc2f1j01
title: CCDC 2235782: Experimental Crystal Structure Determination

description: Related Article: Yuan‐Yuan Xu, Zhong‐Hua Gao, Cao‐Bo Li, Song Ye|2023|Angew.Chem.,Int.Ed.|62|e202218362|doi:10.1002/anie.202218362
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.cc2dk8x5
title: CCDC 2221147: Experimental Crystal Structure Determination

description: Related Article: Yu‐Xia Li, Zhi‐Kun Liu, Jie Cao, Jun Tao, Zi‐Shuo Yao|2023|Angew.Chem.,Int.Ed.|62|e202217977|doi:10.1002/anie.202217977
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.cc2dk8y6
title: CCDC 2221148: Experimental Crystal Structure Determination

description: Related Article: Yu‐Xia Li, Zhi‐Kun Liu, Jie Cao, Jun Tao, Zi‐Shuo Yao|2023|Angew.Chem.,Int.Ed.|62|e202217977|doi:10.1002/anie.202217977
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.cc2dk8z7
title: CCDC 2221149: Experimental Crystal Structure Determination

description: Related Article: Yu‐Xia Li, Zhi‐Kun Liu, Jie Cao, Jun Tao, Zi‐Shuo Yao|2023|Angew.Chem.,Int.Ed.|62|e202217977|doi:10.1002/anie.202217977
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.cc2dlqpf
title: CCDC 2222535: Experimental Crystal Structure Determination

description: Related Article: Yu‐Xia Li, Zhi‐Kun Liu, Jie Cao, Jun Tao, Zi‐Shuo Yao|2023|Angew.Chem.,Int.Ed.|62|e202217977|doi:10.1002/anie.202217977
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.cc2f1wlz
title: CCDC 2236141: Experimental Crystal Structure Determination

description: Related Article: Dezhi Lin, Hongyu Yang, Xiao Zhang, Huaming Sun, Xuepeng Zhang, Yajun Jian, Weiqiang Zhang, Yunfang Liu, Ziwei Gao|2023|Chem.Commun.|59|4810|doi:10.1039/D3CC00336A
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.cc2f2db8
title: CCDC 2236629: Experimental Crystal Structure Determination

description: Related Article: Zhangjian Li, Qin Wang, Kuangli Yu, Wenlu Cui, Yabing He, Banglin Chen, Dian Zhao|2023|Inorg.Chem.|62|5652|doi:10.1021/acs.inorgchem.3c00194
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: 10.6084/m9.figshare.19424807
title: Pretrained Chromoformer weights

description: Pretrained weights for Chromoformer models. Models were individually trained for 11 cell types from Roadmap Epigenomics Project. For each cell type, 18955 protein coding genes were divided into four non-overlapping cross-validation (CV) sets, and trained weights for each cross-validation fold is provided in this dataset.<br>The directory is organized firstly by Roadmap Epigenomics cell type (using corresponding EID), and four pytorch checkpoint files (a .pt file for each CV-fold) are placed in each directory.<br>'*.pt' files are basically dictionaries containing pretrained weights as well as some training details associated with the following keys:<br>- 'net' : Pretrained weights- 'optimizer': Status of pytorch optimizer at the time of model snapshot.- 'epoch': Epoch at the time of model snapshot.- 'last_val_loss': Validation loss at the time of model snapshot.- 'last_val_auc': Validation AUC at the time of model snapshot.- 'val_score': Output probabilities for genes in validation set.- 'val_label': True labels for genes in validation set.
DOI: 10.6084/m9.figshare.19424807.v3
title: Pretrained Chromoformer weights

description: Pretrained weights for Chromoformer models. Models were individually trained for 11 cell types from Roadmap Epigenomics Project. For each cell type, 18955 protein coding genes were divided into four non-overlapping cross-validation (CV) sets, and trained weights for each cross-validation fold is provided in this dataset.<br>The directory is organized firstly by Roadmap Epigenomics cell type (using corresponding EID), and four pytorch checkpoint files (a .pt file for each CV-fold) are placed in each directory.<br>'*.pt' files are basically dictionaries containing pretrained weights as well as some training details associated with the following keys:<br>- 'net' : Pretrained weights- 'optimizer': Status of pytorch optimizer at the time of model snapshot.- 'epoch': Epoch at the time of model snapshot.- 'last_val_loss': Validation loss at the time of model snapshot.- 'last_val_auc': Validation AUC at the time of model snapshot.- 'val_score': Output probabilities for genes in validation set.- 'val_label': True labels for genes in validation set.
DOI: 10.4119/unibi/2978202
title: Data publication for: Working with a sleep-deprived or a cognitively enhanced team member compromises motivation to contribute to group performance

description: How does knowing another team member is cognitively impaired or enhanced affect people’s motivation to contribute to the team’s performance? Building on the Effects of Grouping on Impairments and Enhancements (GIE) framework, we conducted two between-subjects experiments (total N=2,352) with participants from a representative, nationwide sample of the German working population. We found that both another group member’s impairment (due to sleep deprivation) and enhancement (due to taking enhancement drugs) lowered participants’ intention to contribute to the team’s performance. These effects were mediated by lowered perceived competence (enhancement and impairment) and warmth (only enhancement) of the other group member. The other group member´s reason for being impaired or enhanced (altruistic vs. egoistic reasons) only moderated the mediation between impairment and warmth on intended effort. Our results illustrate that people’s work motivation is influenced by the psychophysiological states of other group members. Hence, enhancement of one group member can have the paradoxical effect of impairing the work performance of another.
DOI: 10.5281/zenodo.7858786
title: solvent tutorial csc spring school 2023

description: Input and output files tutorial solvent used in CSC spring school 26 April 2023
DOI: 10.5281/zenodo.7858785
title: solvent tutorial csc spring school 2023

description: Input and output files tutorial solvent used in CSC spring school 26 April 2023
DOI: 10.6084/m9.figshare.21815373
title: Supplementary Material for: Glycoconjugate-specific developmental changes in the horse vomeronasal organ

description: Vomeronasal organ (VNO) is a tubular pheromone sensing organ in which the lumen is covered with sensory and non-sensory epithelia. This study used immunohistochemistry and lectin histochemistry techniques to evaluate developmental changes, specifically of the glycoconjugate profile, in the horse VNO epithelium. Immunostaining analysis revealed PGP9.5 expression in some vomeronasal non-sensory epithelium (VNSE) cells and in the vomeronasal receptor cells of the vomeronasal sensory epithelium (VSE) in fetuses, young foals, and adult horses. OMP expression was exclusively localized in receptor cells of the VSE in fetuses, young foals, and adult horses and absent in VNSE. To identify the glycoconjugate type, lectin histochemistry was performed using 21 lectins. Semi-quantitative analysis revealed that the intensities of glycoconjugates labeled with WGA, DSL, LEL, and RCA120 were significantly higher in adult horse VSE than those in foal VSE, whereas the intensities of glycoconjugates labeled with LCA and PSA were significantly lower in adult horse VSE. The intensities of glycoconjugates labeled with s-WGA, WGA, BSL-II, DSL, LEL, STL, ConA, LCA, PSA, DBA, SBA, SJA, RCA120, jacalin, and ECL were significantly higher in adult horse VNSE than those in foal VNSE, whereas the intensity of glycoconjugates labeled with UEA-I was lower in adult horse VNSE. Histochemical analysis of each lectin revealed that various glycoconjugates in the VSE were present in the receptor, supporting, and basal cells of foal and adult horses. A similar pattern of lectin histochemistry was also observed in the VNSE of foal and adult horses. In conclusion, these results suggest that there are increase in the level of N-acetylglucosamine (labeled by WGA, DSL, LEL) and galactose (labeled by RCA120) in horse VSE during postnatal development, implying that they may influence the function of VNO in adult horses.
DOI: 10.6084/m9.figshare.21815373.v1
title: Supplementary Material for: Glycoconjugate-specific developmental changes in the horse vomeronasal organ

description: Vomeronasal organ (VNO) is a tubular pheromone sensing organ in which the lumen is covered with sensory and non-sensory epithelia. This study used immunohistochemistry and lectin histochemistry techniques to evaluate developmental changes, specifically of the glycoconjugate profile, in the horse VNO epithelium. Immunostaining analysis revealed PGP9.5 expression in some vomeronasal non-sensory epithelium (VNSE) cells and in the vomeronasal receptor cells of the vomeronasal sensory epithelium (VSE) in fetuses, young foals, and adult horses. OMP expression was exclusively localized in receptor cells of the VSE in fetuses, young foals, and adult horses and absent in VNSE. To identify the glycoconjugate type, lectin histochemistry was performed using 21 lectins. Semi-quantitative analysis revealed that the intensities of glycoconjugates labeled with WGA, DSL, LEL, and RCA120 were significantly higher in adult horse VSE than those in foal VSE, whereas the intensities of glycoconjugates labeled with LCA and PSA were significantly lower in adult horse VSE. The intensities of glycoconjugates labeled with s-WGA, WGA, BSL-II, DSL, LEL, STL, ConA, LCA, PSA, DBA, SBA, SJA, RCA120, jacalin, and ECL were significantly higher in adult horse VNSE than those in foal VNSE, whereas the intensity of glycoconjugates labeled with UEA-I was lower in adult horse VNSE. Histochemical analysis of each lectin revealed that various glycoconjugates in the VSE were present in the receptor, supporting, and basal cells of foal and adult horses. A similar pattern of lectin histochemistry was also observed in the VNSE of foal and adult horses. In conclusion, these results suggest that there are increase in the level of N-acetylglucosamine (labeled by WGA, DSL, LEL) and galactose (labeled by RCA120) in horse VSE during postnatal development, implying that they may influence the function of VNO in adult horses.
DOI: 10.34740/kaggle/dsv/5506718
title: 2021 World Population (updated daily)
DOI: 10.5517/ccdc.csd.cc2f4hz2
title: CCDC 2238664: Experimental Crystal Structure Determination

description: Related Article: Kangli Li, Gabin Gbabode, Morgane Sanselme, Béatrice Nicolaï, Nicolas Guiblin, Ivo B. Rietveld|2023|Cryst.Growth Des.|23|2463|doi:10.1021/acs.cgd.2c01419
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.cc2f4j04
title: CCDC 2238665: Experimental Crystal Structure Determination

description: Related Article: Kangli Li, Gabin Gbabode, Morgane Sanselme, Béatrice Nicolaï, Nicolas Guiblin, Ivo B. Rietveld|2023|Cryst.Growth Des.|23|2463|doi:10.1021/acs.cgd.2c01419
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.cc2f4j15
title: CCDC 2238666: Experimental Crystal Structure Determination

description: Related Article: Kangli Li, Gabin Gbabode, Morgane Sanselme, Béatrice Nicolaï, Nicolas Guiblin, Ivo B. Rietveld|2023|Cryst.Growth Des.|23|2463|doi:10.1021/acs.cgd.2c01419
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.