pypi.org "molecular-docking" keyword
Top 4.1% on pypi.org
16 versions - Latest release: over 1 year ago - 1 dependent package - 6 dependent repositories - 20.4 thousand downloads last month - 126 stars on GitHub - 1 maintainer
spyrmsd 0.9.0
Python RMSD tool with symmetry correction.16 versions - Latest release: over 1 year ago - 1 dependent package - 6 dependent repositories - 20.4 thousand downloads last month - 126 stars on GitHub - 1 maintainer
ocdocker 0.18.0
OCDocker is a Python package for molecular docking automation, virtual screening and AI consensus...14 versions - Latest release: 1 day ago - 40 downloads last month - 5 stars on GitHub - 1 maintainer
spindry 2026.10.21.0
Low-cost host-guest conformer generation12 versions - Latest release: 17 days ago - 3 dependent repositories - 5.3 thousand downloads last month - 1 stars on GitHub - 1 maintainer
pyscreener 1.2.3
pythonic interface to virtual screening software7 versions - Latest release: almost 4 years ago - 3 dependent repositories - 314 downloads last month - 95 stars on GitHub - 1 maintainer
matcha 2.0.0
Matcha: Multi-Stage Riemannian Flow Matching for Accurate and Physically Valid Molecular Docking4 versions - Latest release: 7 months ago - 3 dependent repositories - 107 downloads last month - 37 stars on GitHub - 1 maintainer
posebench 1.1.0
Comprehensive benchmarking of protein-ligand structure prediction methods7 versions - Latest release: 8 months ago - 26 downloads last month - 251 stars on GitHub - 1 maintainer
pyplif-hippos 0.1.0
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of ...1 version - Latest release: over 6 years ago - 1 dependent repositories - 12 downloads last month - 32 stars on GitHub - 1 maintainer
pocketvina 0.3.0
GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-p...3 versions - Latest release: 2 days ago - 0 downloads last month - 74 stars on GitHub - 1 maintainer
pandadock 4.1.1
Molecular docking with flexible-ligand conformational search and SE(3)-equivariant GNN scoring31 versions - Latest release: 3 months ago - 61 downloads last month - 106 stars on GitHub - 1 maintainer
pycadd 2.0.3
A Python Package for Computer-aid Drug Design38 versions - Latest release: 12 months ago - 1 dependent repositories - 107 downloads last month - 43 stars on GitHub - 1 maintainer
novomcp-lite 0.1.1
The open-source cheminformatics tool subset of NovoMCP — RDKit properties/profiling + public-API ...2 versions - Latest release: 3 months ago - 45 downloads last month - 5 stars on GitHub - 1 maintainer
bindigo 0.1.0
Protein-ligand binding affinity prediction using molecular docking and machine learning1 version - Latest release: 2 months ago - 130 downloads last month - 0 stars on GitHub - 1 maintainer
torchdock 0.1.0
PyTorch-based differentiable molecular docking framework1 version - Latest release: 5 months ago - 8 downloads last month - 11 stars on GitHub - 1 maintainer
pkanet-cloud 0.9.0
Tautomer-aware microstate ranking · HH scoring · PubChem pKa evidence · pH-adjusted 3D structures2 versions - Latest release: 5 months ago - 19 downloads last month - 1 stars on GitHub - 1 maintainer
jamdock-gui 1.0.0
Graphical interface for jamdock-suite — automated virtual screening pipeline (QuickVina 2)1 version - Latest release: 6 months ago - 13 downloads last month - 1 stars on GitHub - 1 maintainer
omnigrid 1.0.1
Just-In-Time AutoGrid4 parameterization for the full periodic table2 versions - Latest release: 6 months ago - 1 maintainer
ezscreen 1.15.0
GPU-accelerated virtual screening CLI — powered by Kaggle GPUs26 versions - Latest release: 4 months ago - 951 downloads last month - 0 stars on GitHub - 1 maintainer
posecheck-fast 0.1.13
Fast docking evaluation metrics: symmetry-corrected RMSD and PoseBusters filters3 versions - Latest release: 9 months ago - 170 downloads last month - 6 stars on GitHub - 1 maintainer
posebench-fast 0.1.4
Fast docking evaluation metrics: symmetry-corrected RMSD and PoseBusters filters5 versions - Latest release: 9 months ago - 6 stars on GitHub - 1 maintainer
compassdock 0.1.4
A comprehensive accurate assessment approach for deep learning based molecular docking4 versions - Latest release: about 2 years ago - 13 downloads last month - 18 stars on GitHub - 1 maintainer
prodock 0.5.0
ProDock — automation utilities for molecular docking workflows.8 versions - Latest release: 3 months ago - 255 downloads last month - 18 stars on GitHub - 1 maintainer
docktdeep 0.2.0
A deep learning model for protein-ligand binding affinity prediction3 versions - Latest release: 8 months ago - 17 downloads last month - 7 stars on GitHub - 1 maintainer
allmetal3d 0.7.3
Predicting metal and water binding sites in proteins using 3DCNNs5 versions - Latest release: almost 2 years ago - 72 downloads last month - 16 stars on GitHub - 1 maintainer
easydock 1.3.0
EasyDock Python module to facilitate molecular docking17 versions - Latest release: 7 months ago - 162 downloads last month - 48 stars on GitHub - 1 maintainer
dok2any 0.1.0
Convert DOK files to various chemical structure formats using Open Babel.7 versions - Latest release: over 2 years ago - 42 downloads last month - 1 stars on GitHub - 1 maintainer
dockcert 1.0.0
Automated Statistical Validation, Enrichment Metrics, and Reproducibility Toolkit for Molecular D...1 version - Latest release: 2 months ago - 0 stars on GitHub - 1 maintainer
moldock 0.1.3
Python moldock to facilitate molecular docking4 versions - Latest release: over 3 years ago - 35 downloads last month - 88 stars on GitHub - 1 maintainer
lazydock 0.16.0
A Python package for molecular docking22 versions - Latest release: about 2 months ago - 132 downloads last month - 1 stars on GitHub - 1 maintainer
docktgrid 0.0.3
Create customized voxel representations of protein-ligand complexes using GPU.3 versions - Latest release: over 1 year ago - 75 downloads last month - 11 stars on GitHub - 1 maintainer
polypharm 0.4.3
A Python-based library to perform IFD and MMGBSA calculations on different targets using a polyph...10 versions - Latest release: over 2 years ago - 60 downloads last month - 3 stars on GitHub - 1 maintainer
bionexus-reliability 1.0.0rc4
Scientific Reliability Layer & Scientific Warrant Engine for AI Agents (Warrant-First Evidence As...1 version - Latest release: 2 months ago - 1 maintainer
dockbox 1.3
Platform package to simplify the use of docking programs and consensus methods3 versions - Latest release: about 7 years ago - 1 dependent repositories - 72 downloads last month - 16 stars on GitHub - 2 maintainers
Related Keywords
drug-discovery
15
computational-chemistry
9
docking
9
virtual-screening
7
bioinformatics
7
rdkit
7
cheminformatics
6
binding-affinity
5
rmsd
4
autodock-vina
4
deep-learning
3
computational-biology
3
benchmark
3
pytorch
3
drug-design
3
protein-ligand
3
posebusters
3
machine-learning
3
molecular-dynamics
2
scoring-functions
2
virtual screening
2
protein-ligand-interactions
2
molecular docking
2
molecular-modeling
2
protein-structure
2
python
2
mcp
2
gnina
2
quickvina
2
molecular-biology
2
cadd
2
schrodinger
1
distributed-computing
1
ray
1
autodock4
1
autogrid4
1
metal-complexes
1
uff
1
smina
1
glide
1
docking-application
1
flexible
1
gnn
1
graph
1
learning
1
machine
1
neural-network
1
pearson-correlation
1
physics
1
spearman-rank-correlation
1
pose-validation
1
symmetry-correction
1
pKa
1
protonation
1
tautomer
1
ambermd
1
computer-aid-drug-design
1
high-throughput
1
host-guest
1
materials-informatics
1
molecular-simulation
1
monte-carlo
1
porous-materials
1
simulation
1
artificial intelligence
1
benchmarking
1
deep learning
1
protein-ligand docking
1
protein-ligand interaction
1
protein-ligand pose prediction
1
protein-ligand pose refinement
1
protein-ligand scoring
1
protein-ligand structure prediction
1
structure-prediction
1
gold
1
roc-auc
1
bedroc
1
enrichment-factor
1
reproducibility
1
chemoinformatics
1
chembl
1
molecular-properties
1
admet
1
ai-agents
1
api-rest
1
cli
1
fastapi
1
gromacs
1
material-science
1
model-context-protocol
1
protein-structure-prediction
1
AutoDock Vina
1
P2Rank
1
OpenCL
1
GPU
1
voxel-grid
1
scvi-tools
1
allotrope
1
nextflow
1
multiome
1