cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cct85fn
title: CCDC 752631: Experimental Crystal Structure Determination

description: Related Article: Wen-Guan Lu, Hong-Wen Liu|2010|Wuji Huaxue Xuebao|26|1450|
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/cct85gp
title: CCDC 752632: Experimental Crystal Structure Determination

description: Related Article: Wen-Guan Lu, Hong-Wen Liu|2010|Wuji Huaxue Xuebao|26|1450|
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/ccth41g
title: CCDC 759315: Experimental Crystal Structure Determination

description: Related Article: Zhuo Wang, Feng-Ying Bai, Yong-Heng Xing, Yan Xie, Hai-Yan Zhao, Zhan Shi|2010|Wuji Huaxue Xuebao|26|1503|
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/ccv39px
title: CCDC 777749: Experimental Crystal Structure Determination

description: Related Article: Jiao Wang, Ying-Li Pan, Jiang-Fang Chen, Yong Zhang, Jian-Sheng Gu, Ding-Xian Jia|2010|Wuji Huaxue Xuebao|26|1339|
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/ccv39qy
title: CCDC 777750: Experimental Crystal Structure Determination

description: Related Article: Jiao Wang, Ying-Li Pan, Jiang-Fang Chen, Yong Zhang, Jian-Sheng Gu, Ding-Xian Jia|2010|Wuji Huaxue Xuebao|26|1339|
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/ccsvtq4
title: CCDC 740767: Experimental Crystal Structure Determination

description: Related Article: Jin-Hao Song, Ya-Kun Gu, Xia Li|2010|Wuji Huaxue Xuebao|26|1457|
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: 10.7277/9nng-hw92
title: Quantum Post- Lock and Key Descriptor Dataset

description: The Generic G-Protein Coupled Receptor (GPCR) is a specific type of protein on a cell wall responsible for transmuting extracellular signals to intra-cellular actions. These receptors are responsible for the majority of intercellular signaling within the human body, including, and especially, neurotransmitters. Specific chemical species are permitted to bind with the GPCRs, like a key fitting into a lock. Compounds can vary in shape, size, and chemical properties. There are many different types of receptors, and they are typically classified by their natural (endogenous) chemical species which binds to them – and thusly activates them. This project looks at a possible activation mechanism for these receptors. Since the activation method is general for all GPCRs, we look at different receptor classes. The classes investigated in this study are the Cases within the DEEDS dataset, and each class has example chemicals which interact with the receptor: Case 1. 5-HT2A receptor binder: Antagonists: Risperidon, Olanzapine, LY-367265, MDL-100907l Case 2. HT2C receptor binder: DOX Class of Agonist: DOC, DOI, DOB & Ergot Class of Agonist: DAM-57, LSD Case 3. β2 receptor binder: Antagonist: Norepinephrine & Agonist: Epinephrine, Isoprenaline. Gaussian software input files for the study of each example chemical were uploaded to DEEDS and annotated. Gaussian (2009 E.01 and 2016 A.03) was launched from DEEDS and executed on Purdue University HPC clusters, with output log and checkpoint files automatically uploaded to the DEEDS dataset. Code written by this author automatically post-processed Gaussian log file following successful runs. The post-processor software extracted thermochemical, vibrational, and charge data for users to review (as CSV files) and P-depolarization spectrum for visualization (as plots). All input, output and post-processed data have been uploaded by receptor binder case and chemical, and all files are included in this dataset for exploration. All data files and plots are classified and fully annotated. Click the Explore button to view, search, filter, explore, visualize or download data. On the Explore viewer, click "How to use this dataset?" for search instructions.
DOI: 10.5517/cctfpgc
title: CCDC 757933: Experimental Crystal Structure Determination

description: Related Article: Wei Yang, Zhi-Gang Ren, Guo-Qing Bian, Qin-Yu Zhu, Jie Dai|2010|Z.Naturforsch.,B:Chem.Sci.|65|1267|
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/ccst16t
title: CCDC 739046: Experimental Crystal Structure Determination

description: Related Article: Le-Qing Fan, Ji-Huai Wu, Jian-Ming Lin, Yun-Fang Huang|2010|Wuji Huaxue Xuebao|26|1516|
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/cctmy7l
title: CCDC 763940: Experimental Crystal Structure Determination

description: Related Article: Guang-Xiang Liu, Yu-Yong Xu, Rong-Yi Huang, Xiao-Ming Ren|2010|Wuji Huaxue Xuebao|26|1477|
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/ccttnkt
title: CCDC 769437: Experimental Crystal Structure Determination

description: Related Article: Yan Wang, Tao Wang, Guang-Xiang Liu, You-Cun Chen|2010|Wuji Huaxue Xuebao|26|1467|
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/cct6xgc
title: CCDC 751423: Experimental Crystal Structure Determination

description: Related Article: Xi-Shi Tai, Dong-Fang Wang, Zeng-Bing Zhao|2010|Wuji Huaxue Xuebao|26|1490|
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/cctm3xf
title: CCDC 763155: Experimental Crystal Structure Determination

description: Related Article: Xiao-Yang Qiu, Ying Liu, Yan Cheng, Xin Zheng, Hai-Liang Zhu|2010|Wuji Huaxue Xuebao|26|1485|
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/ccv59v4
title: CCDC 779676: Experimental Crystal Structure Determination

description: Related Article: Xiu-Yan Wang, Xiao-Yuan Ma, Yang Liu, Zhan-Lin Xu, Zhi-Guo Kong|2010|Wuji Huaxue Xuebao|26|1482|
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/ccr7z75
title: CCDC 692857: Experimental Crystal Structure Determination

description: Related Article: Miao-Liang Huang|2010|Wuji Huaxue Xuebao|26|1912|
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/ccrtd75
title: CCDC 709597: Experimental Crystal Structure Determination

description: Related Article: Zhi-Hong Ma, Ming-Xia Zhao, Li-Zhi Lin, Zhan-Gang Han, Jin Lin|2010|Wuji Huaxue Xuebao|26|1908|
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/ccsqm47
title: CCDC 736719: Experimental Crystal Structure Determination

description: Related Article: A.M.Plutin, M.Suarez, T.Machado, A.Alvarez, A.Rodriguez, R.Martinez, J.Duque, R.Martinez-Alvarez, N.Martin|2010|ARKIVOC|11|276-10|
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/cct4y84
title: CCDC 749526: Experimental Crystal Structure Determination

description: Related Article: A.Molnar, S.Boros, K.Simon, I.Hermecz, C.Gonczi|2010|ARKIVOC|11|199-10|
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/cct9mmb
title: CCDC 754032: Experimental Crystal Structure Determination

description: Related Article: B.Stamboliyska, V.Janevska, B.Shivachev, R.P.Nikolova, G.Stojkovic, B.Mikhova, E.Popovski|2010|ARKIVOC|11|62-10|
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/cctdnxr
title: CCDC 756955: Experimental Crystal Structure Determination

description: Related Article: S.Plescia, D.Raffa, F.Plescia, G.Casula, B.Maggio, G.Daidone, M.V.Raimondi, M.G.Cusimano, G.Bombieri, F.Meneghetti|2010|ARKIVOC|11|163-10|
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/cctw2c3
title: CCDC 770795: Experimental Crystal Structure Determination

description: Related Article: K.M.El-Shaieb, H.Hopf, P.G.Jones|2010|ARKIVOC|11|98-10|
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/ccv0jx8
title: CCDC 775090: Experimental Crystal Structure Determination

description: Related Article: M.Soural, P.Funk, L.Kvapil, P.Hradil, J.Hlavac, V.Bertolasi|2010|ARKIVOC|11|255-10|
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/ccv8lpc
title: CCDC 782833: Experimental Crystal Structure Determination

description: Related Article: Xiu-Mei Li, Qing-Wei Wang, Bo Liu, Zhi-Tao Wang|2010|Wuji Huaxue Xuebao|26|1904|
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/cct4dfr
title: CCDC 749004: Experimental Crystal Structure Determination

description: Related Article: Ling-Fei Zhang, Jiang-Lin Zhao, Xi Zeng, Lan Mu, Sai-Feng Xue, Zhu Tao, Gang Wei|2010|Wuji Huaxue Xuebao|26|1796|
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/cctg9k3
title: CCDC 758525: Experimental Crystal Structure Determination

description: Related Article: R.Melgar-Fernandez, R.Gonzalez-Olvera, J.Vargas-Caporali, R.Perez-Isidoro, E.Juaristi|2010|ARKIVOC|11|55-8|
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/cctg9m5
title: CCDC 758527: Experimental Crystal Structure Determination

description: Related Article: R.Melgar-Fernandez, R.Gonzalez-Olvera, J.Vargas-Caporali, R.Perez-Isidoro, E.Juaristi|2010|ARKIVOC|11|55-8|
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/cctg9n6
title: CCDC 758528: Experimental Crystal Structure Determination

description: Related Article: R.Melgar-Fernandez, R.Gonzalez-Olvera, J.Vargas-Caporali, R.Perez-Isidoro, E.Juaristi|2010|ARKIVOC|11|55-8|
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/cctg9p7
title: CCDC 758529: Experimental Crystal Structure Determination

description: Related Article: R.Melgar-Fernandez, R.Gonzalez-Olvera, J.Vargas-Caporali, R.Perez-Isidoro, E.Juaristi|2010|ARKIVOC|11|55-8|
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/ccv0jy9
title: CCDC 775091: Experimental Crystal Structure Determination

description: Related Article: M.Soural, P.Funk, L.Kvapil, P.Hradil, J.Hlavac, V.Bertolasi|2010|ARKIVOC|11|255-10|
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/cct1mhy
title: CCDC 746340: Experimental Crystal Structure Determination

description: Related Article: Jin-Ling Feng, Jian-Guo Zhang, Tong-Lai Zhang, Yan Cui|2010|Wuli Huaxue Xuebao|26|2410|
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/ccv31kj
title: CCDC 777497: Experimental Crystal Structure Determination

description: Related Article: W.Hernandez, J.Paz, F.Carrasco, A.Vaisberg, J.Manzur, E.Spodine, L.Hennig, J.Sieler, L.Beyer|2010|Z.Naturforsch.,B:Chem.Sci.|65|1271|
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.3754738
title: Depth of the sea floor along the 5-minute resolution cruise track of the Antarctic Circumnavigation Expedition (ACE) derived from GEBCO 2019 bathymetry data.

description: ***** Dataset abstract ***** Depth of the seabed along the five-minute averaged cruise track (Landwehr et al., 2020; DOI: 10.5281/zenodo.3752691) of the Antarctic Circumnavigation Expedition (ACE) was calculated from the the General Bathyemtric Chart of the Oceans (GEBCO; GEBCO Compilation Group, 2019) 2019 gridded 30-arc second bathymetry data. The nearest gridded value from the bathymetry dataset was used to find the depth at the averaged position. Provided within this dataset is the average position of the vessel during a five-minute time period (where the time given is the middle time of the averaging interval). ***** Dataset contents ***** - cruise_track_gebco2019_depth_5min, data file, comma-separated values<br> - data_file_header.txt, metadata, text<br> - README.txt, metadata, text ***** Dataset license ***** This GEBCO sea floor depth along the cruise track dataset from ACE is made available under the Creative Commons Attribution 4.0 International License (CC BY 4.0) whose full text can be found at https://creativecommons.org/licenses/by/4.0/
description: The Antarctic Circumnavigation Expedition was made possible by funding from the Swiss Polar Institute and Ferring Pharmaceuticals.
description: {"references": ["GEBCO Compilation Group (2019) GEBCO 2019 Grid (doi:10.5285/836f016a-33be-6ddc-e053-6c86abc0788e)", "Thomas, Jenny, & Pina Estany, Carles. (2020, April 9). Swiss-Polar-Institute/science-data-utils v0.4.0 (Version v0.4.0). Zenodo. http://doi.org/10.5281/zenodo.3746110", "Landwehr, Sebastian, Thomas, Jenny, & Schmale, Julia. (2020). Five-minute average cruise track and ship velocity of the Antarctic Circumnavigation Expedition (ACE) undertaken during the austral summer of 2016/2017. (Version 1.0) [Data set]. Zenodo. http://doi.org/10.5281/zenodo.3752691", "Rasterio, MapBox, 2018. https://github.com/mapbox/rasterio/blob/master/docs/index.rst"]}