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Placevent3 Public
Python 3 translation of Placevent - 3D-RISM-based solvent and ion placement software
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reinvent-scoring Public
Forked from MolecularAI/reinvent-scoringPython Apache License 2.0 UpdatedJun 13, 2023 -
pdbqtprep Public
Integrated program of PDBFixer and AutoDockTools to prepare protein model of molecular dynamics simulation and AutoDock Vina docking simulation.
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meekovina Public
python script easy to use Autodock Vina basic docking simulation
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nequip Public
Forked from mir-group/nequipNequIP is a code for building E(3)-equivariant interatomic potentials
Python MIT License UpdatedMay 10, 2023 -
DockStream Public
Forked from MolecularAI/DockStreamDockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Python Apache License 2.0 UpdatedMar 16, 2023 -
DockStreamCommunity Public
Forked from MolecularAI/DockStreamCommunityJupyter Notebook Apache License 2.0 UpdatedMar 16, 2023 -
GraphINVENT Public
Forked from MolecularAI/GraphINVENTGraph neural networks for molecular design.
Python MIT License UpdatedMar 11, 2023 -
reinvent-chemistry Public
Forked from MolecularAI/reinvent-chemistryPython Apache License 2.0 UpdatedMar 11, 2023 -
reinvent-models Public
Forked from MolecularAI/reinvent-modelsPython Apache License 2.0 UpdatedMar 11, 2023 -
csp_pyxtal_dftb Public
Crytal structure prediction using PyXtal and DFTB+
Python MIT License UpdatedMar 2, 2023 -
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conf_clustering Public
clustering analysis tool of molecular conformations
Python UpdatedJan 13, 2023 -
placingmd Public
Protein-Ligand Attached Complex Input Generator for Molecular Dynamics
Jupyter Notebook MIT License UpdatedJan 10, 2023 -
gromacs_amber14sb_bugfix Public
Bugfix of amber14sb force field of gromacs
Makefile UpdatedJan 10, 2023 -
TTMD Public
Forked from molecularmodelingsection/TTMDPython code to run Thermal Titration Molecular Dynamics (TTMD) simulations
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gmxpla Public
gromax protein-ligand MD trajectory analysis tools
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pdbfixer Public
Forked from openmm/pdbfixerPDBFixer fixes problems in PDB files
Python Other UpdatedDec 16, 2022 -
molcrystop Public
Python script easy to make force field topology of molecular crystals
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stage3 Public
Automatic GROMACS Topology Generation tool of organic molecules using the GAFF and CGenFF force fields
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ChemTSv2 Public
Forked from molecule-generator-collection/ChemTSv2Refined and extended version of ChemTS
Jupyter Notebook UpdatedOct 15, 2022 -
qclsample Public
Sample codes of quantum machine learning
Jupyter Notebook MIT License UpdatedOct 13, 2022 -
python_packaging_example Public
An example of python-packaging
Python MIT License UpdatedAug 24, 2022 -
quantum-native-dojo Public
Forked from qulacs/quantum-native-dojo量子コンピュータ初学者のための自習教材
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedAug 24, 2022 -
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ReinventCommunity Public
Forked from MolecularAI/ReinventCommunityJupyter Notebook MIT License UpdatedApr 22, 2022 -