pypi.org "molecular-docking" keyword
View the packages on the pypi.org package registry that are tagged with the "molecular-docking" keyword.
pyscreener 1.2.3
pythonic interface to virtual screening software7 versions - Latest release: over 2 years ago - 3 dependent repositories - 552 downloads last month - 89 stars on GitHub - 1 maintainer
easydock 1.0.0
EasyDock Python module to facilitate molecular docking14 versions - Latest release: 3 months ago - 107 downloads last month - 47 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: about 5 years ago - 1 dependent repositories - 9 downloads last month - 29 stars on GitHub - 1 maintainer
posebench 0.7.1
Comprehensive benchmarking of protein-ligand structure prediction methods5 versions - Latest release: 26 days ago - 239 downloads last month - 167 stars on GitHub - 1 maintainer
Top 4.1% on pypi.org
16 versions - Latest release: 4 months ago - 1 dependent package - 6 dependent repositories - 19 thousand downloads last month - 101 stars on GitHub - 1 maintainer
spyrmsd 0.9.0
Python RMSD tool with symmetry correction.16 versions - Latest release: 4 months ago - 1 dependent package - 6 dependent repositories - 19 thousand downloads last month - 101 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 1 year ago - 20 downloads last month - 2 stars on GitHub - 1 maintainer
compassdock 0.1.4
A comprehensive accurate assessment approach for deep learning based molecular docking4 versions - Latest release: 11 months ago - 29 downloads last month - 18 stars on GitHub - 1 maintainer
dok2any 0.1.0
Convert DOK files to various chemical structure formats using Open Babel.7 versions - Latest release: about 1 year ago - 21 downloads last month - 1 stars on GitHub - 1 maintainer
allmetal3d 0.7.3
Predicting metal and water binding sites in proteins using 3DCNNs5 versions - Latest release: 7 months ago - 165 downloads last month - 8 stars on GitHub - 1 maintainer
moldock 0.1.3
Python moldock to facilitate molecular docking4 versions - Latest release: over 2 years ago - 17 downloads last month - 47 stars on GitHub - 1 maintainer
dockbox 1.3
Platform package to simplify the use of docking programs and consensus methods3 versions - Latest release: almost 6 years ago - 1 dependent repositories - 21 downloads last month - 16 stars on GitHub - 2 maintainers
docktgrid 0.0.3
Create customized voxel representations of protein-ligand complexes using GPU.3 versions - Latest release: 4 months ago - 35 downloads last month - 9 stars on GitHub - 1 maintainer
lazydock 0.13.0
A Python package for molecular docking19 versions - Latest release: 3 months ago - 90 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
computational-biology
3
virtual-screening
3
drug-discovery
3
computational-chemistry
3
binding-affinity
2
molecular docking
2
deep-learning
2
distributed-computing
1
induced-fit
1
free-energy-calculations
1
drug-target-interactions
1
molecular-biology
1
protein-ligand-interactions
1
ledock
1
molecular-docking-scripts
1
molecular-modeling
1
openbabel
1
python
1
bioinformatics
1
protein
1
protein-structure
1
consensus-algorithm
1
scoring-algorithm
1
wrapper-library
1
voxel-grid
1
scoring-functions
1
Utilities
1
molecular-dynamics-simulation
1
ray
1
autodock-vina
1
interaction-fingerprinting
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
benchmark
1
machine-learning
1
structure-prediction
1
cadd
1
computer-aided-drug-design
1
docking
1
rmsd
1
symmetry
1
polypharmacology
1