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datamol-io
datamol

Molecular Processing Made Easy.

60K 534 62
forlilab
meeko

Interface for AutoDock, molecule parameterization

60K 362 70
chemosim-lab
prolif

Interaction Fingerprints for protein-ligand complexes and more

21K 497 99
MorganCThomas
molscore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

2K 233 35
ale94mleon
moldrug

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

975 39 7
szczurek-lab
seqme

Metrics for evaluating biological sequence design

841 14 1
GRONINGEN-MICROBIOME-CENTRE
microberx

MicrobeRX

807 17 4
kotori-y
scopy

An integrated negative design python library for desirable HTS/VS database design

522 45 13
pregHosh
molcraftdiffusion

A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.

510 15 2
ci-lab-cz
cremdock

CReM-dock: generation of chemically reasonable molecules guided by molecular docking

474 29 6
goodchemistryco
tangelo-gc

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

400 137 39
ale94mleon
toff

TOFF: (Topologies from Open Force Fields) is a Python package to get OpenFF, GAFF and Espaloma topologies for MD simulations.

328 1 0
wehs7661
ensemble-md

A python package for performing GROMACS simulation ensembles

315 19 4
ale94mleon
bindflow

A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

193 155 17
mims-harvard
txgnn

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

182 267 71
SteshinSS
lohi-splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

118 56 3
ale94mleon
transrot

Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates

92 2 0
frequencykg
bbb-calculator

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

85 14 5
ale94mleon
palmiche

Group of scripts to automate pipelines during my PhD in Computational Biophysics

58 0 0
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