Role system for Python3
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Aug 28, 2021 - Python
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role-library
Here are 59 public repositories matching this topic...
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
entity-graph role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery task-featurization task-molecular-generation
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Aug 13, 2024 - Jupyter Notebook
A package to identify matched molecular pairs and use them to predict property changes.
entity-graph status-active role-library lang-python interface-cli role-application domain-cheminformatics task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-featurization ecosystem-rdkit
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Jun 3, 2026 - Python
Molsystem provides a general class for handling molecular and periodic systems
status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation task-system-model entity-crystal
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Jun 30, 2026 - Python
An automated framework for generating optimized partial charges for molecules
status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-parameterization ecosystem-openff task-charge-assignment
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Jul 6, 2026 - Python
a molecular descriptor calculator
entity-graph role-library lang-python status-archived interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused task-featurization ecosystem-rdkit
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Feb 7, 2024 - Python
Python interface of cpptraj
status-active role-library lang-python lang-cpp task-file-io entity-protein interface-api status-published status-packaged-conda scope-focused method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory
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Mar 6, 2026 - Jupyter Notebook
Generate Simple Pharmacophore Models with RDKit
status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-packaged-pypi scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore
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Mar 10, 2026 - Jupyter Notebook
Contact map analysis for biomolecules; based on MDTraj
status-active role-library lang-python domain-structural-biology entity-protein interface-api status-published status-packaged-pypi status-packaged-conda scope-focused entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory method-rule-based task-interaction-analysis
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May 9, 2026 - Python
BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding. It is useful because accurately characterizing these interactions allows medicinal chemists to assess whether a predicted ligand merits further study. We have also created a BINANA web-browser application.
status-active role-library lang-python lang-typescript interface-web interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis
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Jun 30, 2025 - Jupyter Notebook
pythonic interface to virtual screening software
status-active role-library lang-python interface-cli task-workflow role-application domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-docking method-physics entity-complex
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Sep 4, 2025 - Python
Working with molecular structures in pandas DataFrames
status-active role-library lang-python domain-structural-biology domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused
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May 22, 2026 - Python
Python wrapper for the PubChem PUG REST API.
status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery
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Sep 8, 2025 - Python
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
entity-graph status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-featurization task-molecular-generation
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May 17, 2025 - Python
Interface for AutoDock, molecule parameterization
status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-docking entity-complex method-rule-based task-ligand-prep ecosystem-autodock task-parameterization ecosystem-rdkit
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Jul 10, 2026 - Python
MoleculeKit: Your favorite molecule manipulation kit
status-active role-library lang-python domain-structural-biology task-file-io method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-molecular-simulation task-system-model
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Jul 29, 2026 - Python
molfeat - the hub for all your molecular featurizers
entity-graph status-active role-library lang-python method-deep-learning domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-machine-learning task-featurization ecosystem-rdkit
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May 27, 2025 - Python
Pysam is a Python package for reading, manipulating, and writing genomics data such as SAM/BAM/CRAM and VCF/BCF files. It's a lightweight wrapper of the HTSlib API, the same one that powers samtools, bcftools, and tabix.
status-active role-library lang-python lang-c domain-bioinformatics task-file-io method-chemoinformatics interface-api status-published status-packaged-pypi status-packaged-conda scope-focused entity-nucleic-acid entity-sequence domain-genomics
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Jul 19, 2026 - Cython
Standalone charge assignment from Espaloma framework.
entity-graph status-active role-library lang-python interface-cli method-deep-learning domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-molecular-simulation task-charge-assignment method-geometric-learning
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Oct 10, 2025 - Python
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