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MD-IFP Public
Forked from HITS-MCM/MD-IFPMD trajectory analysis using protein-ligand Interaction Fingerprints
Jupyter Notebook European Union Public License 1.2 UpdatedSep 26, 2025 -
gromacs-ramd Public
Forked from HITS-MCM/gromacs-ramdRandom Acceleration Molecular Dynamics in GROMACS
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proteinmpnn Public
Forked from Kuhlman-Lab/proteinmpnnour in-house version of ProteinMPNN
Python MIT License UpdatedSep 12, 2025 -
MMGBSA_batch Public
Batch calculation of GBSA energy based on complex structures；基于复合物结构批量计算GBSA能量
Python UpdatedJun 20, 2025 -
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molstat Public
This Python command calculates various molecular descriptors for a given set of molecules from an SDF file and plots the molecular weight distribution.
Python MIT License UpdatedSep 30, 2024 -
DeepFrag2Mol Public
Converting the molecular fragments generated by DeepFrag into complete molecules
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SECSE Public
Forked from KeenThera/SECSESystemic Evolutionary Chemical Space Exploration for Drug Discovery
Python Apache License 2.0 UpdatedDec 16, 2021 -
sample_ternary_dihedral Public
Forked from lezephyr1988/sample_ternary_dihedralSampling dihedral for non-crash E2/POI-contacting conformation in E3 ternary complex
Python UpdatedNov 2, 2021 -
onedrive Public
Forked from abraunegg/onedrive#1 Free OneDrive Client for Linux
D GNU General Public License v3.0 UpdatedOct 6, 2021 -
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deepchem Public
Forked from deepchem/deepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python MIT License UpdatedMay 29, 2021 -
reactivity_predictions_substitution Public
Forked from yanfeiguan/reactivity_predictions_substitutionPlatforms to predict reactivity for substitution reactions.
Python UpdatedApr 25, 2021 -
SSTMap Public
Forked from KurtzmanLab/SSTMapSolvation Structure and Thermodynamic Mapping
Python MIT License UpdatedNov 10, 2020 -
Generate-novel-molecules-with-LSTM Public
Forked from LamUong/Generate-novel-molecules-with-LSTMNovel molecules generation with LSTM
Python UpdatedSep 2, 2020 -
rdkit_summary Public
Forked from dreadlesss/rdkit_summaryrdkit总结与实践
Jupyter Notebook UpdatedJul 12, 2020 -
dgl-lifesci Public
Forked from awslabs/dgl-lifesciGraph neural networks for chemistry and biology
Python Apache License 2.0 UpdatedJul 1, 2020 -
RDKitBook_zhCN Public
RDKit中文教程
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rdkit Public
Forked from rdkit/rdkitThe official sources for the RDKit library
C++ BSD 3-Clause "New" or "Revised" License UpdatedJun 21, 2020 -
rxnmapper Public
Forked from rxn4chemistry/rxnmapperRXNMapper: Unsupervised attention-guided atom-mapping
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VFTools Public
Forked from VirtualFlow/VFToolsShell GNU General Public License v3.0 UpdatedMay 1, 2020 -
VFVS Public
Forked from VirtualFlow/VFVSVirtualFlow for Virtual Screening
Shell GNU General Public License v3.0 UpdatedApr 23, 2020 -
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hexo-theme-indigo Public
Forked from yscoder/hexo-theme-indigo一个Material Design风格的Hexo主题。 https://imys.net/ 备用:
CSS The Unlicense UpdatedMar 18, 2020 -
django-registration Public
Forked from ubernostrum/django-registrationAn extensible user-registration app for Django.
Python BSD 3-Clause "New" or "Revised" License UpdatedMar 16, 2020 -
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jamdocs Public
Forked from jam-py/jamdocsJamDocs is a web interface for Sphinx documentation generator built with Jam.py
JavaScript BSD 3-Clause "New" or "Revised" License UpdatedFeb 6, 2020
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