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Feb 14, 2026 - Python
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status-archived
Here are 34 public repositories matching this topic...
Archived legacy repository. Original name: movieclassifier. Pre-cleanup metadata preserved in repository-governance.
python machine-learning legacy-code type-app movie-classification status-archived pre-cleanup-snapshot
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Jul 23, 2023 - Python
A Flask app with static urls for assets and templates configured, ready to be deployed on Heroku
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Feb 3, 2017 - Python
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
lang-python status-archived method-deep-learning role-framework domain-structural-biology entity-protein interface-api status-published scope-focused domain-drug-discovery task-binding-site entity-complex task-featurization method-geometric-learning
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Jun 19, 2024 - Python
Python3 translation of AutoDockTools
role-library lang-python status-archived interface-cli entity-protein entity-small-molecule interface-api scope-focused domain-drug-discovery task-docking entity-complex method-rule-based task-ligand-prep ecosystem-autodock
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May 31, 2024 - Python
Archived legacy repository. Original name: RaftGame. Pre-cleanup metadata preserved in repository-governance.
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Feb 4, 2019 - Python
Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.
lang-python status-archived interface-cli role-application domain-structural-biology entity-protein entity-small-molecule scope-focused domain-drug-discovery task-pocket-detection task-docking task-binding-site method-physics method-machine-learning entity-complex
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Dec 15, 2022 - Python
Calculation of interatomic interactions in molecular structures
role-library lang-python status-archived interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis
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Sep 3, 2024 - Python
Molecule Validation and Standardization
role-library lang-python status-archived domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-rule-based task-ligand-prep ecosystem-rdkit
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Apr 16, 2020 - Python
The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
entity-graph lang-python status-archived interface-cli method-deep-learning role-application domain-cheminformatics entity-small-molecule status-published scope-focused domain-drug-discovery interface-gpu task-molecular-generation task-pharmacophore
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Nov 20, 2023 - Python
Descriptor computation(chemistry) and (optional) storage for machine learning
entity-graph role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published scope-focused domain-drug-discovery method-machine-learning task-featurization ecosystem-rdkit
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Oct 26, 2024 - Python
IF-SitePred is a method for predicting ligand-binding sites on protein structures. It first generates an embedding for each residue of the protein using the ESM-IF1 (inverse folding) model, then performs point cloud clustering to identify binding site centers.
lang-python status-archived interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery task-binding-site method-language-model
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Mar 25, 2024 - Python
🚂 Python API for Emma's Markov Model Algorithms 🚂
lang-python status-archived entity-protein interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-machine-learning method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory role-toolkit
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Sep 11, 2023 - Python
Benchmarks for generative chemistry
entity-graph role-library lang-python status-archived domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-machine-learning task-molecular-generation task-benchmark-dataset role-dataset
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Feb 11, 2024 - Python
A pocket volume analyzer for use in protein modeling.
lang-python status-archived interface-cli role-application domain-structural-biology entity-protein interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-pocket-detection method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory
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Oct 2, 2022 - Python
Predicting protein-ligand binding sites using deep convolutional neural network
lang-python status-archived interface-cli method-deep-learning role-application domain-structural-biology entity-protein interface-jupyter status-published scope-focused domain-drug-discovery task-binding-site entity-complex
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Sep 23, 2024 - Python
MD pharmacophores and virtual screening
lang-python status-archived interface-cli role-application method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-physics entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory task-pharmacophore
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Dec 15, 2023 - Python
Archived legacy repository. Original name: IvanLabs. Pre-cleanup metadata preserved in repository-governance.
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Sep 5, 2017 - Python
An open library to work with pharmacophores.
role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex task-pharmacophore ecosystem-molsys
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Jul 6, 2023 - Python
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