cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2gyzyc
title: CCDC 2292944: Experimental Crystal Structure Determination

description: Related Article: Martin Nieger, Michael Kogej, Christoph A. Schalley|2023|CSD Communication|||
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.cc2gzmmq
title: CCDC 2293554: Experimental Crystal Structure Determination

description: Related Article: Martin Nieger, Nora J. Debraise, Kristiina Wähälä|2023|CSD Communication|||
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.cc2gzsfp
title: CCDC 2293703: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2023|CSD Communication|||
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.cc2gzshr
title: CCDC 2293705: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold and James A.Golen|2023|CSD Communication|||
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.cc2gzv6j
title: CCDC 2293758: Experimental Crystal Structure Determination

description: Related Article: Martin Nieger, Richard Bade, Kristiina Wähälä|2023|CSD Communication|||
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.8378216
title: choderalab/geometry-benchmark-espaloma: Small molecule geometry benchmark dataset to validate espaloma-0.3

description: This is a collection of preprocessed QM and MM optimized structures needed to perform the small molecule geometry benchmark study, described in the <strong>espaloma-0.3</strong> paper: Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Mike Henry, Hugo MacDermott Opeskin, John D. Chodera, Yuanqing Wang. "Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond" (arXiv:2307.07085) This benchmark study calculates and compares the RMSD, TFD, and ddE metrics for a specified set of MM force fields. The initial optimized structures were sourced from the OpenFF Industry Benchmark Season 1 v1.1 dataset, which is available through QCArchive. More details about the preprocessing steps is available at https://github.com/choderalab/geometry-benchmark-espaloma/tree/main/qc-opt-geo. <strong>02-chunks.tar.gz</strong>: QM optimized structures chunked into small file sizes. <strong>02-outputs-openff-2.0.0-espaloma-0.3.0rc1.tar.gz</strong>: MM optimized structures using openff-2.0.0 and espaloma-0.3.0rc1 force field (former release candidate of espaloma-0.3) <strong>02-outputs-gaff2.11.tar.gz</strong>: MM optimized structures using gaff-2.11 force field <strong>02-outputs-espaloma-0.3.0rc6.tar.gz</strong>: MM optimized structures using espaloma-0.3.0rc6 (espaloma-0.3) force field <strong>02-outputs-openff-2.1.0.tar.gz</strong>: MM optimized structures using openff-2.1.0 force field
description: Minor update: add data for gaff-2.11
DOI: 10.5281/zenodo.8357493
title: choderalab/geometry-benchmark-espaloma: Small molecule geometry benchmark dataset to validate espaloma-0.3

description: This is a collection of preprocessed QM and MM optimized structures needed to perform the small molecule geometry benchmark study, described in the <strong>espaloma-0.3</strong> paper: Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Mike Henry, Hugo MacDermott Opeskin, John D. Chodera, Yuanqing Wang. "Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond" (arXiv:2307.07085) This benchmark study calculates and compares the RMSD, TFD, and ddE metrics for a specified set of MM force fields. The initial optimized structures were sourced from the OpenFF Industry Benchmark Season 1 v1.1 dataset, which is available through QCArchive. More details about the preprocessing steps is available at https://github.com/choderalab/geometry-benchmark-espaloma/tree/main/qc-opt-geo. <strong>02-chunks.tar.gz</strong>: QM optimized structures chunked into small file sizes. <strong>02-outputs-openff-2.0.0-espaloma-0.3.0rc1.tar.gz</strong>: MM optimized structures using openff-2.0.0 and espaloma-0.3.0rc1 force field (former release candidate of espaloma-0.3) <strong>02-outputs-gaff2.11.tar.gz</strong>: MM optimized structures using gaff-2.11 force field <strong>02-outputs-espaloma-0.3.0rc6.tar.gz</strong>: MM optimized structures using espaloma-0.3.0rc6 (espaloma-0.3) force field <strong>02-outputs-openff-2.1.0.tar.gz</strong>: MM optimized structures using openff-2.1.0 force field
description: Minor update: add data for gaff-2.11
DOI: 10.5281/zenodo.8150601
title: choderalab/refit-espaloma: Preprocessed data to train espaloma-0.3

description: This is a collection of preprocessed data used to train <strong>espaloma-0.3</strong>, which is published in: Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Mike Henry, Hugo MacDermott Opeskin, John D. Chodera, Yuanqing Wang. "Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond" (arXiv:2307.07085) The provided data is compatible with the data generated at https://github.com/choderalab/refit-espaloma/tree/main/openff-default/02-train/merge-data.
DOI: 10.5281/zenodo.8150600
title: choderalab/refit-espaloma: Preprocessed data to train espaloma-0.3

description: This is a collection of preprocessed data used to train <strong>espaloma-0.3</strong>, which is published in: Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Mike Henry, Hugo MacDermott Opeskin, John D. Chodera, Yuanqing Wang. "Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond" (arXiv:2307.07085) The provided data is compatible with the data generated at https://github.com/choderalab/refit-espaloma/tree/main/openff-default/02-train/merge-data.
DOI: 10.15139/s3/krnctm
title: SCORE_Cancer Causes Control_O’Leary_2023_Optimizing Process Flow Diagramming

description: Scaling Colorectal Cancer Screening through Outreach, Referral, and Engagement (SCORE), part of Accelerating Colorectal Cancer Screening and Follow-up through Implementation Science (ACCSIS), is an NCI-funded project aimed at increasing colorectal cancer screening among average-risk patients aged 50-75 and served by two federally qualified health centers in North Carolina through centralized mailed fecal immunochemical testing (FIT) outreach and patient navigation to follow-up colonoscopy for those with an abnormal FIT. Mailed FIT outreach occurred from June 2020-September 2021 in waves, and patients with abnormal FITs were followed for nine months from the time of their abnormal FIT result. This analysis focused on the acceptability of using process flow diagrams describing SCORE to guide implementation of a similar intervention in new sites. We developed multiple versions of swimlane process flow diagrams (i.e., process maps) describing how SCORE was implemented. We then presented these maps to community health center practitioners and professionals at non-SCORE sites and solicited feedback on how to optimize these diagrams to support intervention implementation. The dataset includes memos from each interview summarizing the feedback received.
DOI: 10.21232/vj7aghtc
title: Ground-leaf CABO spectra from herbarium project v2

description: null
DOI: 10.5517/ccdc.csd.cc2682xh
title: CCDC 2033566: Experimental Crystal Structure Determination

description: Related Article: Zhen-Zhou Sun, Ning Zhu, Xun Pan, Guo Wang, Zhong-Feng Li, Xiu-Lan Xin, Hong-Liang Han, Yue-Bing Feng, Qiong-Hua Jin, Yu-Ping Yang, Wei Yang|2021|Dalton Trans.|50|10214|doi:10.1039/D1DT01023A
description: Related Article: Zhen-Zhou Sun, Fu-Zhen Hu, Cheng-Jie Gao, Wen-Long Mou, Guo Wang, Ning Zhu, Xun Pan, Zhong-Feng Li, Hong-Liang Han, Hongbing Fu, Xiu-Lan Xin, Lixiong Dai, Qiong-Hua Jin, Qi-Ming Qiu|2023|CrystEngComm|25|5405|doi:10.1039/D3CE00764B
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.cc2dj29b
title: CCDC 2219981: Experimental Crystal Structure Determination

description: Related Article: Debabrat Pathak, Bikash Kumar Kalita, Ashish Sarmah, Himanshu Sharma, Bidisha Bora, Tridib K. Goswami, Bipul Sarma|2023|Green Chemistry|25|7642|doi:10.1039/D3GC02172F
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.cc2dj2bc
title: CCDC 2219982: Experimental Crystal Structure Determination

description: Related Article: Debabrat Pathak, Bikash Kumar Kalita, Ashish Sarmah, Himanshu Sharma, Bidisha Bora, Tridib K. Goswami, Bipul Sarma|2023|Green Chemistry|25|7642|doi:10.1039/D3GC02172F
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.cc2dj2cd
title: CCDC 2219983: Experimental Crystal Structure Determination

description: Related Article: Debabrat Pathak, Bikash Kumar Kalita, Ashish Sarmah, Himanshu Sharma, Bidisha Bora, Tridib K. Goswami, Bipul Sarma|2023|Green Chemistry|25|7642|doi:10.1039/D3GC02172F
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.cc2fkkl5
title: CCDC 2251207: Experimental Crystal Structure Determination

description: Related Article: Pascal Knörr, Nicolas Lentz, Martin Albrecht|2023|Cat.Sci.Tech.|13|5625|doi:10.1039/D3CY00512G
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.cc2fkkm6
title: CCDC 2251208: Experimental Crystal Structure Determination

description: Related Article: Pascal Knörr, Nicolas Lentz, Martin Albrecht|2023|Cat.Sci.Tech.|13|5625|doi:10.1039/D3CY00512G
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.cc2g2bqm
title: CCDC 2266370: Experimental Crystal Structure Determination

description: Related Article: Rajib Maity, Abhijit Bankura, Indrajit Das|2023|Green Chemistry|25|7774|doi:10.1039/D3GC02153J
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.cc2g2brn
title: CCDC 2266371: Experimental Crystal Structure Determination

description: Related Article: Rajib Maity, Abhijit Bankura, Indrajit Das|2023|Green Chemistry|25|7774|doi:10.1039/D3GC02153J
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.cc2g5ks0
title: CCDC 2269472: Experimental Crystal Structure Determination

description: Related Article: Wei Shi, Ping-Fu Zhong, Xu-Kuan Qi, Chao Yang, Lin Guo, Wujiong Xia|2023|Green Chemistry|25|7817|doi:10.1039/D3GC02469E
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.cc2g5kt1
title: CCDC 2269473: Experimental Crystal Structure Determination

description: Related Article: Wei Shi, Ping-Fu Zhong, Xu-Kuan Qi, Chao Yang, Lin Guo, Wujiong Xia|2023|Green Chemistry|25|7817|doi:10.1039/D3GC02469E
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.cc2g5tl2
title: CCDC 2269714: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5tm3
title: CCDC 2269715: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5tn4
title: CCDC 2269716: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5tp5
title: CCDC 2269717: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5tq6
title: CCDC 2269718: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5tr7
title: CCDC 2269719: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5ts8
title: CCDC 2269720: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2g5tt9
title: CCDC 2269721: Experimental Crystal Structure Determination

description: Related Article: Shannon Heinrich, Hila Benhaim, Maxwell Mattejat, Daniel Pan, Sydney DiMarco, Guang Wu, Gabriel Ménard|2023|Inorg.Chem.|62|15076|doi:10.1021/acs.inorgchem.3c01960
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.cc2gwvcl
title: CCDC 2290880: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold and Phil Baran|2023|CSD Communication|||
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.cc2gwvfn
title: CCDC 2290882: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2023|CSD Communication|||
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.24216270.v2
title: imc23_pytest_resources.tgz

description: pytest unit testing resources for related to the publicationReplication: Contrastive Learning and Data Augmentation in Traffic Classification Using a Flowpic Input Representation<br>Internet Traffic Measurement (IMC) 2023<br>DOI: 10.1145/3618257.3624820
DOI: 10.5281/zenodo.8387721
title: Supplemental data for 'Biophysical analysis reveals autophosphorylation as an important negative regulator of LRRK2 dimerization''

description: <strong>Supplemental mass photomerty raw data used in Figure 3</strong> of 'Guaitoli, G., Zhang, X., Saitta, F., Miglionico, P., Silbermann, L.M., Ho, F.Y., Zweydorf, F.v., Signorelli, M., Tych, K., Fessas, D., Raimondi, F., Kortholt, A., and Gloeckner, C.J. (2023). Biophysical analysis reveals autophosphorylation as an important negative regulator of LRRK2 dimerization. <em>bioRxiv</em>, 2023.2008.2011.549911 doi: 10.1101/2023.08.11.549911' <strong>Raw data Figure 3A:</strong> Mass photometry raw data for LRRK2 wild-type in presence of different G-nucleotides at different LRRK2 concentrations. Three biological replicates have been considered for the statistical analysis. <strong>Raw data Figure 3B: </strong>Mass photometry raw data for LRRK2 WT (left panel), LRRK2 WT + MLi-2 (middle panel) and kinase-dead LRRK2 (right panel) without and with ATP pre-incubation (-/+ ATP). Two biological and three technical replicates have been considered for the statistical analysis. <strong>Raw data Figure 3C</strong><strong>:</strong> Mass photometry raw data for pathogenic LRRK2 variants in presence of different G-nucleotides. Two biological and two technical replicates have been considered for the statistical analysis<strong>.</strong>