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status-packaged-conda
Here are 101 public repositories matching this topic...
Molecular Processing Made Easy.
entity-graph status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-featurization ecosystem-rdkit
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May 20, 2026 - Python
A project (and object) for storing, manipulating, and converting molecular mechanics data.
status-active role-library lang-python task-file-io entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-suite task-system-model task-forcefield ecosystem-openff ecosystem-openmm
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Jul 27, 2026 - Python
Quantum chemistry program executor and IO standardizer (QCSchema).
status-active lang-python interface-cli role-framework task-workflow entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-computational-chemistry task-quantum-chemistry method-quantum
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Jul 28, 2026 - Python
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
status-active lang-python lang-cpp interface-cli entity-small-molecule interface-api status-published status-packaged-conda scope-focused role-toolkit domain-computational-chemistry task-quantum-chemistry method-quantum
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Jul 24, 2026 - C++
AutoDock for GPUs and other accelerators
status-active lang-cpp interface-cli role-application domain-structural-biology entity-protein entity-small-molecule status-published status-packaged-conda scope-focused domain-drug-discovery task-docking method-physics entity-complex ecosystem-autodock interface-gpu lang-cuda
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Jul 17, 2026 - C++
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
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 method-physics domain-molecular-simulation task-parameterization task-forcefield ecosystem-openff ecosystem-openmm
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Jul 13, 2026 - Rich Text Format
Public development project of the LAMMPS MD software package
status-active lang-python lang-cpp interface-cli role-framework entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda entity-crystal task-md-engine domain-materials
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Jul 28, 2026 - C++
IQ-TREE software version 2: phylogenetics by maximum likelihood
status-active lang-cpp domain-bioinformatics interface-cli role-application entity-protein status-published status-packaged-conda scope-focused method-statistics entity-nucleic-acid task-sequence-analysis entity-sequence
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Jul 22, 2026 - C++
A Python library for structural cheminformatics
status-active lang-python domain-structural-biology domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-conda domain-drug-discovery entity-complex role-toolkit scope-swissknife task-featurization
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Nov 18, 2025 - Python
Interaction Fingerprints for protein-ligand complexes and more
status-active role-library lang-python domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex ecosystem-rdkit task-interaction-analysis
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Jul 27, 2026 - Python
bedtools - the swiss army knife for genome arithmetic
status-active lang-cpp lang-c domain-bioinformatics interface-cli role-application task-file-io status-published status-packaged-conda scope-focused method-statistics entity-nucleic-acid task-sequence-analysis entity-sequence domain-genomics
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Jun 10, 2026 - C
Application to assign secondary structure to proteins
status-active lang-python lang-cpp interface-cli role-application domain-structural-biology task-structure-analysis entity-protein interface-api status-published status-packaged-conda scope-focused method-rule-based
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Jun 23, 2026 - C++
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
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 method-rule-based task-ligand-prep ecosystem-rdkit
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Dec 13, 2025 - Python
OpenMM is a toolkit for molecular simulation using high performance GPU code.
status-active lang-python lang-cpp role-framework entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda ecosystem-openmm task-md-engine
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Jul 27, 2026 - C++
Parsers and algorithms for computational chemistry logfiles
status-active lang-python interface-cli task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction task-quantum-chemistry method-quantum
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Jul 30, 2026 - Python
A tool for retrosynthetic planning
entity-graph status-active role-library lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery method-machine-learning task-retrosynthesis
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Apr 13, 2026 - Python
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
entity-graph status-active lang-python interface-cli method-deep-learning role-framework domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery method-machine-learning scope-swissknife task-featurization task-molecular-generation domain-computational-chemistry task-property-prediction
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Jul 20, 2026 - Python
The Open Free Energy toolkit
status-active lang-python interface-cli role-framework entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery method-physics entity-complex method-statistics domain-molecular-simulation scope-suite ecosystem-openmm task-free-energy ecosystem-openfe
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Jul 29, 2026 - Python
Dynamic pharmacophore modeling of molecular interactions
role-library lang-python status-archived method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published status-packaged-conda domain-drug-discovery entity-complex method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory scope-swissknife task-pharmacophore task-interaction-analysis
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Apr 26, 2024 - Promela
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