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novana Public
Forked from ghiander/novanaNovana is a cheminformatics tool that allows decomposing molecules into their scaffolds and shapes.
Python MIT License UpdatedAug 19, 2023 -
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DiffDock Public
Forked from suneelbvs/DiffDockColab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
Jupyter Notebook UpdatedOct 24, 2022 -
DiffDock-original Public
Forked from gcorso/DiffDockImplementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Python MIT License UpdatedOct 24, 2022 -
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Uni-Fold Public
Forked from dptech-corp/Uni-FoldAn open-source platform for developing protein models beyond AlphaFold.
Python Apache License 2.0 UpdatedSep 9, 2022 -
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Pocket2Mol Public
Forked from pengxingang/Pocket2MolPocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Python MIT License UpdatedAug 27, 2022 -
openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedAug 25, 2022 -
awesome-molecular-generation Public
Forked from amorehead/awesome-molecular-generationAwesome papers related to generative molecular modeling and design.
UpdatedAug 18, 2022 -
openmmtools Public
Forked from choderalab/openmmtoolsA batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Python MIT License UpdatedAug 10, 2022 -
pysmilesutils Public
Forked from MolecularAI/pysmilesutilsUtilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Python Apache License 2.0 UpdatedAug 10, 2022 -
NeuralForceField Public
Forked from learningmatter-mit/NeuralForceFieldNeural Network Force Field based on PyTorch
Jupyter Notebook MIT License UpdatedAug 5, 2022 -
mdtraj Public
Forked from mdtraj/mdtrajAn open library for the analysis of molecular dynamics trajectories
C GNU Lesser General Public License v2.1 UpdatedJul 13, 2022 -
openfold Public
Forked from aqlaboratory/openfoldTrainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
Python Apache License 2.0 UpdatedJun 22, 2022 -
smi2sdf Public
Forked from steinmanngroup/smi2sdfConversion of SMILES to SDF files through RDKit
Python MIT License UpdatedJun 15, 2022 -
GraphINVENT Public
Forked from MolecularAI/GraphINVENTGraph neural networks for molecular design.
Python MIT License UpdatedMay 20, 2022 -
deep-molecular-optimization Public
Forked from MolecularAI/deep-molecular-optimizationMolecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
Python Apache License 2.0 UpdatedNov 22, 2021 -
Siamese-RNN-Self-Attention Public
Forked from MolecularAI/Siamese-RNN-Self-AttentionContains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction
Python Apache License 2.0 UpdatedApr 23, 2021 -
MEAD_2.2.9 Public
Forked from balabin/MEAD_2.2.9A copy of MEAD v. 2.2.9 (Macroscopic Electrostatics with Atomic Detail) by Donald Bashford (released by the author under GPL v.1)
C++ Other UpdatedFeb 17, 2021 -
Deep-Drug-Coder Public
Forked from MolecularAI/Deep-Drug-CoderPython MIT License UpdatedFeb 10, 2021 -
RAVE Public
Forked from tiwarylab/RAVEReweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
Python MIT License UpdatedMay 3, 2020 -
MEAD Public
Forked from efliks/MEADMacroscopic Electrostatics with Atomic Detail
C++ Other UpdatedOct 9, 2019 -
MSMs Public
Forked from jchodera/MSMsMarkov state models
Jupyter Notebook GNU General Public License v2.0 UpdatedAug 20, 2016 -
kinase_msm Public
Forked from sonyahanson/kinase_msmset of scripts to analyze kinases
Python UpdatedMay 12, 2016 -