Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

pypi.org "cheminformatics" keyword

stko 0.0.40
A collection of molecular optimisers and property calculators for use with stk.
13 versions - Latest release: about 2 years ago - 2 dependent packages - 1 dependent repositories - 755 downloads last month - 19 stars on GitHub - 2 maintainers
Top 3.0% on pypi.org
thermo 0.2.27
Chemical properties component of Chemical Engineering Design Library (ChEDL)
59 versions - Latest release: 8 months ago - 11 dependent packages - 16 dependent repositories - 11.1 thousand downloads last month - 527 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
stk 2024.3.28.0 💰
A Python library which allows construction and manipulation of complex molecules, as well as auto...
114 versions - Latest release: about 2 months ago - 8 dependent packages - 5 dependent repositories - 676 downloads last month - 237 stars on GitHub - 2 maintainers
signature-pywrapper 0.0.2
Python wrapper for signature molecular descriptors
3 versions - Latest release: 11 months ago - 43 downloads last month - 0 stars on GitHub - 1 maintainer
Top 3.5% on pypi.org
rdkit-pypi 2022.9.5
A collection of chemoinformatics and machine-learning software written in C++ and Python
37 versions - Latest release: about 1 year ago - 87 dependent packages - 338 dependent repositories - 157 thousand downloads last month - 112 stars on GitHub - 1 maintainer
Top 3.6% on pypi.org
rdkit 2023.9.6
A collection of chemoinformatics and machine-learning software written in C++ and Python
20 versions - Latest release: 18 days ago - 315 dependent packages - 460 dependent repositories - 1.04 million downloads last month - 116 stars on GitHub - 2 maintainers
Top 3.3% on pypi.org
pytdc 0.4.14
Therapeutics Data Commons
45 versions - Latest release: about 15 hours ago - 5 dependent packages - 12 dependent repositories - 17 thousand downloads last month - 930 stars on GitHub - 3 maintainers
asciimol 1.2.3
An ASCII molecule viewer.
13 versions - Latest release: about 1 year ago - 187 downloads last month - 349 stars on GitHub - 1 maintainer
Top 2.1% on pypi.org
pubchempy 1.0.4
A simple Python wrapper around the PubChem PUG REST API.
5 versions - Latest release: about 7 years ago - 31 dependent packages - 73 dependent repositories - 43.3 thousand downloads last month - 356 stars on GitHub - 1 maintainer
equilibrator-cheminfo 0.15.0
Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQul...
20 versions - Latest release: about 2 years ago - 1 dependent repositories - 201 downloads last month - 0 stars on GitLab.com - 2 maintainers
papyrus-scripts 1.0.3
A collection of scripts to handle the Papyrus bioactivity dataset
4 versions - Latest release: 9 months ago - 1 dependent package - 180 downloads last month - 16 stars on GitHub - 1 maintainer
padel-pywrapper 1.0.5
Python wrapper for the PaDEL descriptors
16 versions - Latest release: 5 days ago - 2 dependent packages - 1 dependent repositories - 226 downloads last month - 0 stars on GitHub - 1 maintainer
Top 5.3% on pypi.org
molvs 0.1.1
Molecule Validation and Standardization
11 versions - Latest release: about 6 years ago - 1 dependent package - 8 dependent repositories - 2.42 thousand downloads last month - 146 stars on GitHub - 1 maintainer
Top 5.0% on pypi.org
mols2grid 2.0.0
Interactive 2D small molecule viewer
19 versions - Latest release: 10 months ago - 3 dependent packages - 15 dependent repositories - 4.11 thousand downloads last month - 193 stars on GitHub - 1 maintainer
Top 8.7% on pypi.org
molplotly 1.1.8
molplotly is an add-on to plotly built on RDKit which allows 2D images of molecules to be shown i...
14 versions - Latest release: about 1 year ago - 2 dependent packages - 2 dependent repositories - 546 downloads last month - 228 stars on GitHub - 1 maintainer
mold2-pywrapper 0.1.0
Python wrapper for Mold2 descriptors
16 versions - Latest release: 4 months ago - 1 dependent package - 202 downloads last month - 1 stars on GitHub - 1 maintainer
Top 6.6% on pypi.org
mol2vec 0.2.2
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular ...
1 version - Latest release: 9 months ago - 6 dependent packages - 2 dependent repositories - 857 downloads last month - 245 stars on GitHub - 1 maintainer
mlchemad 1.5.2
Applicability domains for cheminformactics.
10 versions - Latest release: 28 days ago - 2 dependent packages - 247 downloads last month - 1 stars on GitHub - 1 maintainer
mchammer 1.0.4
Implementation of cheap Monte Carlo optimisation of bonds in molecules
7 versions - Latest release: almost 3 years ago - 3 dependent repositories - 650 downloads last month - 8 stars on GitHub - 1 maintainer
bofire 0.0.12
Experimental design and (multi-objective) bayesian optimization.
12 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 783 downloads last month - 106 stars on GitHub - 4 maintainers
fragmenstein 1.0.4
Merging, linking and placing compounds by stitching them together like a reanimated corpse
83 versions - Latest release: 13 days ago - 1 dependent package - 1 dependent repositories - 352 downloads last month - 160 stars on GitHub - 1 maintainer
fcd 1.2.2
Fréchet ChEMNet Distance
6 versions - Latest release: about 1 month ago - 2 dependent packages - 1 dependent repositories - 1.49 thousand downloads last month - 66 stars on GitHub - 2 maintainers
Top 3.9% on pypi.org
epam.indigo 1.19.0
Indigo universal cheminformatics toolkit
85 versions - Latest release: 15 days ago - 5 dependent packages - 7 dependent repositories - 10.5 thousand downloads last month - 277 stars on GitHub - 1 maintainer
dimorphite-dl 1.3.2 💰
Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
8 versions - Latest release: about 2 years ago - 1 dependent package - 1 dependent repositories - 301 downloads last month - 4 stars on GitHub - 1 maintainer
Top 2.9% on pypi.org
dgllife 0.3.2
DGL-based package for Life Science
17 versions - Latest release: about 1 year ago - 8 dependent packages - 29 dependent repositories - 18.4 thousand downloads last month - 685 stars on GitHub - 1 maintainer
Top 4.2% on pypi.org
datamol 0.12.4
A python library to work with molecules. Built on top of RDKit.
83 versions - Latest release: 3 months ago - 16 dependent packages - 3 dependent repositories - 14.8 thousand downloads last month - 400 stars on GitHub - 3 maintainers
chemdataextractor-c 1.0.0
A toolkit for extracting chemical information from the scientific literature.
1 version - Latest release: 12 months ago - 34 downloads last month - 278 stars on GitHub - 1 maintainer
Top 6.3% on pypi.org
chemdataextractor 1.3.0
A toolkit for extracting chemical information from the scientific literature.
8 versions - Latest release: over 7 years ago - 14 dependent repositories - 884 downloads last month - 278 stars on GitHub - 1 maintainer
Top 2.6% on pypi.org
chembl-webresource-client 0.10.9
Python client fot accessing ChEMBL webservices.
74 versions - Latest release: 3 months ago - 8 dependent packages - 22 dependent repositories - 11.3 thousand downloads last month - 347 stars on GitHub - 2 maintainers
bluedesc 2008.10.3
BlueDesc - Molecular Descriptor Calculator
1 version - Latest release: 11 months ago - 62 downloads last month - 0 stars on GitHub - 1 maintainer
atomlite 4.4.2 💰
A SQLite chemical database.
21 versions - Latest release: 3 months ago - 3 dependent packages - 1 dependent repositories - 287 downloads last month - 12 stars on GitHub - 1 maintainer
aqme 1.5.2
Automated Quantum Mechanical Environments
17 versions - Latest release: 7 months ago - 1 dependent package - 1 dependent repositories - 250 downloads last month - 88 stars on GitHub - 1 maintainer
loco-hd 0.1.4
Implementation of the LoCoHD metric for quantitative protein structure and substructure comparison
4 versions - Latest release: 3 months ago - 52 downloads last month - 0 stars on GitHub - 1 maintainer
Top 9.7% on pypi.org
chemcoord 2.1.2
Python module for dealing with chemical coordinates.
11 versions - Latest release: 5 days ago - 2 dependent repositories - 208 downloads last month - 67 stars on GitHub - 1 maintainer
hplc-data-analysis 2.0.0
Tool for automatic analysis of multiple HPLC results
5 versions - Latest release: 2 days ago - 250 downloads last month - 2 stars on GitHub - 1 maintainer
altmol 0.2.1
Plugin to show molecule images on mouseover using RDKit and Altair
1 version - Latest release: 9 days ago - 131 downloads last month - 2 stars on GitHub - 1 maintainer
qmllib 1.0.1
Python/Fortran toolkit for representation of molecules and solids for machine learning of propert...
2 versions - Latest release: about 2 months ago - 20 downloads last month - 6 stars on GitHub - 1 maintainer
qsprpred 3.0.2
A cheminformatics package for training and testing QSAR/QSPR models
1 version - Latest release: about 2 months ago - 71 downloads last month - 30 stars on GitHub - 1 maintainer
molbokeh 1.0.1
Simple package to display molecules images in bokeh interactive charts.
2 versions - Latest release: 3 months ago - 19 downloads last month - 4 stars on GitHub - 1 maintainer
twinbooster 0.3.1
Python package for TwinBooster: Synergising Chemical Structures and Bioassay Descriptions for Enh...
14 versions - Latest release: about 2 months ago - 114 downloads last month - 2 stars on GitHub - 1 maintainer
project-raccoon 1.1.0
ProjectRaccoon is a Python tool designed for the generation of PDB (Protein Data Bank) files for ...
3 versions - Latest release: 2 months ago - 16 downloads last month - 5 stars on GitHub - 1 maintainer
fragment-elaboration-scripts 0.1.1
A collection of notebooks and scripts for the prediction of follow-up compounds in
2 versions - Latest release: 4 months ago - 7 downloads last month - 9 stars on GitHub - 1 maintainer
puzc 0.0.111111
This Python package, PubChemAPI, simplifies the interaction with the PubChem database, allowing u...
6 versions - Latest release: 5 months ago - 18 downloads last month - 1 maintainer
pubchmapi 0.0.41
This Python package, PubChemAPI, simplifies the interaction with the PubChem database
16 versions - Latest release: 2 months ago - 71 downloads last month - 0 stars on GitHub - 1 maintainer
rai-chem 0.0.4
2 versions - Latest release: 6 months ago - 15 downloads last month - 1 stars on GitHub - 1 maintainer
mapchiral 0.0.5
Chiral MinHashed Atom-Pair Fingerprint (MAP*)
5 versions - Latest release: 6 months ago - 238 downloads last month - 1 maintainer
qsarify 0.1.1
QSARify: A tool for QSAR model development
2 versions - Latest release: 7 months ago - 23 downloads last month - 0 stars on GitHub - 1 maintainer
molzip 0.9.2
An implementation of compression-based regression and classification for molecular SMILES.
2 versions - Latest release: 8 months ago - 30 downloads last month - 51 stars on GitHub - 1 maintainer
moll 0.1.12
12 versions - Latest release: 3 months ago - 66 downloads last month - 0 stars on GitHub - 1 maintainer
smizip 1.0.1
An implementation of Roger Sayle's SmiZip algorithm for compressing short strings
2 versions - Latest release: 8 months ago - 42 downloads last month - 8 stars on GitHub - 1 maintainer
rdmc 0.1.1
A light-weight software package with expertise in handling Reaction Data and Molecular (including...
2 versions - Latest release: 6 months ago - 13 downloads last month - 20 stars on GitHub - 1 maintainer
enumerate-smiles 0.0.1
Enumerate heterocycles, stereoisomers, tautomers and SMILES of molecules.
2 versions - Latest release: 8 months ago - 30 downloads last month - 1 maintainer
rdfreader 1.0.2
Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and ...
5 versions - Latest release: 10 months ago - 40 downloads last month - 3 stars on GitHub - 1 maintainer
microberx 0.2.6
MicrobeRX is A tool for enzymatic reaction-based metabolite prediction in the gut microbiome.
10 versions - Latest release: 3 months ago - 31 downloads last month - 7 stars on GitHub - 1 maintainer
bokehmol 0.1.1
Tools for plotting molecules in Bokeh
5 versions - Latest release: about 2 months ago - 402 downloads last month - 4 stars on GitHub - 1 maintainer
chemopy2 1.0.5
"A Python library calculating molecular descriptors."
5 versions - Latest release: 4 days ago - 116 downloads last month - 0 stars on GitHub - 1 maintainer
jcompoundmapper-pywrapper 0.0.2
Python wrapper for jCompoundMapper molecular fingerprints
3 versions - Latest release: 9 months ago - 39 downloads last month - 1 stars on GitHub - 1 maintainer
cdk-pywrapper 0.1.0
Python wrapper for CDK molecular descriptors and fingerprints
8 versions - Latest release: 4 months ago - 69 downloads last month - 1 stars on GitHub - 1 maintainer
ilthermopy 1.0.0
A simple Python wrapper around the ILThermo 2.0 database
1 version - Latest release: 11 months ago - 24 downloads last month - 0 stars on GitHub - 1 maintainer
bluedesc-pywrapper 0.0.5
Python wrapper for BlueDesc molecular descriptors
6 versions - Latest release: 4 days ago - 21 downloads last month - 0 stars on GitHub - 1 maintainer
hotpot-zzy 0.2.6
A python package designed to communicate among various chemical and materials calculational tools
17 versions - Latest release: 11 months ago - 82 downloads last month - 11 stars on GitHub - 1 maintainer
auto-qchem 1.3.10
auto-qchem
20 versions - Latest release: 14 days ago - 352 downloads last month - 76 stars on GitHub - 1 maintainer
cheminftools 0.1.4
A collection of tools for daily cheminformatics tasks.
5 versions - Latest release: 11 months ago - 55 downloads last month - 4 stars on GitHub - 1 maintainer
pepsift 0.0.2
Identify peptides and derivatives from small molecule datasets
3 versions - Latest release: 9 months ago - 1 dependent repositories - 88 downloads last month - 0 stars on GitHub - 1 maintainer
molspotter 0.0.2
Identify silly molecules
3 versions - Latest release: about 1 year ago - 1 dependent repositories - 138 downloads last month - 0 stars on GitHub - 1 maintainer
pdbe-arpeggio 1.4.4
Arpeggio calculates interatomic contacts based on the rules defined in CREDO.
2 versions - Latest release: 4 months ago - 262 downloads last month - 61 stars on GitHub - 1 maintainer
sac2021 0.0.3
5th solution for Samsung AI Challenge for Scientific Discovery (2021)
2 versions - Latest release: about 1 year ago - 14 downloads last month - 0 stars on GitHub - 1 maintainer
papyrus-structure-pipeline 0.0.5
Papyrus Structure Pipeline
9 versions - Latest release: 8 months ago - 216 downloads last month - 4 stars on GitHub - 1 maintainer
scaffoldgraphdg 1.1.8
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...
7 versions - Latest release: over 1 year ago - 87 downloads last month - 158 stars on GitHub - 1 maintainer
scaffoldgraphnew 1.1.5
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...
4 versions - Latest release: over 1 year ago - 19 downloads last month - 158 stars on GitHub - 1 maintainer
epam.imago 2.0.0rc1
Imago, chemical structures optical recognition tool
1 version - Latest release: over 1 year ago - 12 downloads last month - 6 stars on GitHub - 1 maintainer
Top 9.7% on pypi.org
aizynthfinder 4.0.0
Retrosynthetic route finding using neural network guided Monte-Carlo tree search
3 versions - Latest release: 5 months ago - 1 dependent repositories - 689 downloads last month - 536 stars on GitHub - 2 maintainers
vscreenml 2.0.0
ML classifier for rescoring of virtual screening hits to prune out false positives
1 version - Latest release: over 1 year ago - 29 downloads last month - 0 stars on GitHub - 1 maintainer
Top 5.5% on pypi.org
pubsam 0.4.0 removed
Streamline interaction with the PubChem database. Retrieve and analyze chemical data effortlessly...
27 versions - Latest release: 5 months ago - 1.2 thousand downloads last month - 1 maintainer
debio 0.1.1
A community-curated, decentralized biomedical ontology.
5 versions - Latest release: over 1 year ago - 36 downloads last month - 0 stars on GitHub - 1 maintainer
gninatorch 0.0.2
PyTorch implementation of GNINA scoring function
2 versions - Latest release: over 1 year ago - 1 dependent repositories - 23 downloads last month - 554 stars on GitHub - 1 maintainer
csm 1.3.1 💰
The Continuous Symmetry Measure
2 versions - Latest release: almost 2 years ago - 103 downloads last month - 1,002 stars on GitHub - 4 maintainers
chemdraw 0.0.5
Drawing molecules
5 versions - Latest release: almost 2 years ago - 1 dependent repositories - 106 downloads last month - 31 stars on GitHub - 1 maintainer
pydebiaseddta 0.1.0
Python library to improve generalizability of the drug-target prediction models via DebiasedDTA
6 versions - Latest release: 11 months ago - 51 downloads last month - 1 stars on GitHub - 1 maintainer
mxfp 1.1.2
MXFP
4 versions - Latest release: almost 2 years ago - 1 dependent repositories - 24 downloads last month - 1 maintainer
ani1datatools 0.0.3
package used to access the ANI-1 data set
3 versions - Latest release: about 2 years ago - 1 dependent repositories - 36 downloads last month - 92 stars on GitHub - 1 maintainer
uamc-qed 1.0.2
Python implementation of the QED descriptor (Quantitative Estimation of Druglikeness)
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 44 downloads last month - 0 stars on GitHub - 1 maintainer
uamc-spectrophore 1.2.0
Python implementation of the spectrophore descriptor
3 versions - Latest release: over 3 years ago - 1 dependent repositories - 44 downloads last month - 0 stars on GitHub - 1 maintainer
thermosolver 0.0.1
Under development
1 version - Latest release: over 7 years ago - 1 dependent repositories - 13 downloads last month - 1 maintainer
spectrafp 1.2.4
A package to perform fingerprints from spectroscopy datas.
9 versions - Latest release: 3 months ago - 1 dependent repositories - 60 downloads last month - 7 stars on GitHub - 1 maintainer
smilez 1.0
A compressor and decompressor library for cheminformatics SMILES strings
1 version - Latest release: 9 months ago - 2 dependent repositories - 1 maintainer
smilescombine 0.1.0
Combinatorially combine molecular skeletons and substituents.
2 versions - Latest release: almost 4 years ago - 1 dependent repositories - 10 downloads last month - 7 stars on GitHub - 1 maintainer
smasher 1.0
Smash molecule and obtain significant fragments
1 version - Latest release: almost 3 years ago - 1 dependent repositories - 16 downloads last month - 16 stars on GitHub - 1 maintainer
scripyt-mwfn 1.0.1
A package for Cheminformatics.
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 32 downloads last month - 1 stars on GitHub - 1 maintainer
scopy 1.2.5
A filter tool for HTS and VS
2 versions - Latest release: about 3 years ago - 5 dependent repositories - 154 downloads last month - 41 stars on GitHub - 1 maintainer
scaffoldgraph 1.1.2
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...
8 versions - Latest release: almost 3 years ago - 1 dependent repositories - 160 downloads last month - 158 stars on GitHub - 1 maintainer
Top 4.6% on pypi.org
pysmiles 1.1.2
A lightweight SMILES reader and writer
5 versions - Latest release: 8 months ago - 3 dependent packages - 17 dependent repositories - 2.69 thousand downloads last month - 126 stars on GitHub - 1 maintainer
pynanomapper 1.1.1
eNanoMapper API client
9 versions - Latest release: almost 2 years ago - 2 dependent repositories - 74 downloads last month - 0 stars on GitHub - 2 maintainers
pyisopach 0.1.2
This program calculates the isotopic distribution/pattern of a given chemical species.
3 versions - Latest release: almost 5 years ago - 38 downloads last month - 9 stars on GitHub - 1 maintainer
pydockrmsd 1.0.0
Python Dock RMSD calculation
5 versions - Latest release: about 2 years ago - 1 dependent repositories - 568 downloads last month - 6 stars on GitHub - 1 maintainer
pychemy 0.5.0
Helpers for handling chemical formulas in Python
5 versions - Latest release: about 5 years ago - 2 dependent repositories - 44 downloads last month - 5 stars on GitHub - 2 maintainers
pychembldb 0.4.1
ChEMBLdb interface for Python
12 versions - Latest release: over 4 years ago - 2 dependent repositories - 38 downloads last month - 8 stars on GitHub - 1 maintainer
pybatchclassyfire 0.1.6
A python client for batch queries of the ClassyFire API
7 versions - Latest release: almost 4 years ago - 2 dependent repositories - 77 downloads last month - 7 stars on GitHub - 1 maintainer
pybacting 0.2.13 💰
A python wrapper around Bacting
19 versions - Latest release: 3 days ago - 1 dependent repositories - 176 downloads last month - 8 stars on GitHub - 2 maintainers
pyadaqsar 1.1.1
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in simi...
6 versions - Latest release: 4 months ago - 1 dependent repositories - 71 downloads last month - 20 stars on GitHub - 1 maintainer
Related Keywords
chemistry 66 python 33 rdkit 30 chemoinformatics 20 bioinformatics 15 machine-learning 15 molecule 14 QSAR 13 drug-discovery 13 computational-chemistry 11 molecules 10 machine learning 9 science 9 molecular-modeling 9 deep-learning 8 drug-design 7 smiles 7 api 6 qsar 5 molecular descriptors 5 Cheminformatics 5 biology 5 toxicoinformatics 5 quantum-chemistry 5 SMILES 5 databases 4 cookiecutter 4 snekpack 4 Chemistry 4 python3 4 scaffolds 4 fingerprint 4 python-library 4 fragments 4 hiers 4 murcko 4 networkx 4 scaffold-networks 4 molecular fingerprints 4 scaffold-trees 4 rest 4 text-mining 4 mining 4 nlp 4 html 4 xml 4 scientific 4 molecule-viewer 3 docking 3 RDKit 3 visualization 3 clustering 3 java 3 structural-biology 3 chemometrics 3 computational 3 indigo 3 automation 3 molecular-structures 3 scaffold network 3 chemical engineering 3 mechanical engineering 3 thermodynamics 3 qspr 3 machine 3 learning 3 protein 3 scaffold tree 3 conformer 3 pypi-package 3 data-visualization 3 compression 3 bingo 2 quantum chemistry 2 chemical-space 2 dotnet 2 reproducibility 2 inchi 2 astrazeneca 2 virtual screening 2 automated 2 workflows 2 BlueDesc 2 chembl 2 natural-language-processing 2 information-extraction 2 hplc 2 converter 2 graph-neural-networks 2 tensorflow 2 pytorch 2 webassembly 2 smarts 2 postgresql 2 oracle 2 molfile 2 microsoft-sql-server 2 ontology 2 reaction 2 graph 2