pypi.org "molecular-descriptors" keyword
alvadescpy 0.1.4
Python wrapper for alvaDesc software5 versions - Latest release: about 2 years ago - 1 dependent package - 1 dependent repositories - 218 downloads last month - 10 stars on GitHub - 1 maintainer
chematic 1.2.1
Pure-Rust cheminformatics — SMILES, fingerprints, 190+ descriptors, pKa, ADMET122 versions - Latest release: 14 days ago - 28.6 thousand downloads last month - 31 stars on GitHub - 1 maintainer
casper-descriptor 0.1.0
CASPER: Conformer-Averaged Surface Property Encoded Representation -- a tunable 3D molecular desc...1 version - Latest release: 5 months ago - 16 downloads last month - 5 stars on GitHub - 1 maintainer
novomd 1.5.2
Local-first molecular property calculator. Compute descriptors from SMILES with no server and no ...7 versions - Latest release: 4 months ago - 36 downloads last month - 3 stars on GitHub - 1 maintainer
surfacia 3.0.3
A comprehensive Python package for molecular structure-activity relationship (QSAR/QSPR) studies ...3 versions - Latest release: 6 months ago - 22 downloads last month - 5 stars on GitHub - 1 maintainer
Top 4.4% on pypi.org
18 versions - Latest release: 4 months ago - 6 dependent packages - 13 dependent repositories - 65.4 thousand downloads last month - 234 stars on GitHub - 1 maintainer
padelpy 0.1.17
A Python wrapper for PaDEL-Descriptor software18 versions - Latest release: 4 months ago - 6 dependent packages - 13 dependent repositories - 65.4 thousand downloads last month - 234 stars on GitHub - 1 maintainer
pycchem 1.1.0
High-performance cheminformatics library - Python bindings for cchem1 version - Latest release: 9 months ago - 52 downloads last month - 4 stars on GitHub - 1 maintainer
rdkit-cli 0.3.2
A comprehensive CLI tool for RDKit cheminformatics operations5 versions - Latest release: 7 months ago - 42 downloads last month - 4 stars on GitHub - 1 maintainer
molactivity 3.0
Molecular activity prediction using transformer neural networks with 5 operational modes2 versions - Latest release: over 1 year ago - 161 downloads last month - 0 stars on GitHub - 1 maintainer
remedi 0.1.1
Smooth, chiral 3D molecular descriptors from atomistic foundation models2 versions - Latest release: 4 months ago - 24 downloads last month - 19 stars on GitHub - 1 maintainer
cheminformant 2.5.0
A robust, AI-optimized Python client for the PubChem API, designed for automated data retrieval, ...21 versions - Latest release: 6 months ago - 79 downloads last month - 53 stars on GitHub - 1 maintainer
molcomplex 1.1.0
Molecular Complexity Calculations4 versions - Latest release: over 2 years ago - 55 downloads last month - 19 stars on GitHub - 1 maintainer
moleculapy 1.1.3
A command-line application that utilizes the RDKit library to compute molecular descriptors and f...6 versions - Latest release: about 2 years ago - 29 downloads last month - 1 stars on GitHub - 1 maintainer
Related Keywords
cheminformatics
9
computational-chemistry
6
rdkit
6
chemistry
5
drug-discovery
5
smiles
5
python
4
machine-learning
4
QSAR
3
cli
3
fingerprints
3
deep-learning
2
quantum-chemistry
2
molecular-modeling
2
molecular-fingerprints
2
command-line-wrapper
2
drug-development
1
chemical-analysis
1
pharmaceutical
1
SMILES
1
bioinformatics
1
natural-products
1
neural-networks
1
transformer
1
molecular-activity
1
canonicalization
1
qsar
1
chemoinformatics
1
cas
1
compound-search
1
rest-api
1
data-validation
1
pandas
1
molecular-weight
1
iupac
1
dataframe
1
molecular-descriptor
1
qed
1
admet
1
wasm
1
protein-ligand-docking
1
molecular-dynamics
1
local-first
1
conformer-ensembles
1
synthesizability
1
retrosynthetic-analysis
1
molecular-complexity
1
disconnections
1
complexity-score
1
automation
1
DFT
1
molecular complexity
1
computational chemistry
1
workflows
1
VolSurf
1
VSA
1
3D
1
pydantic
1
cache
1
drug
1
compound
1
api
1
pubchem
1
molecular-visualization
1
SHAP
1
multiwfn
1
gaussian
1
QSPR
1
representation-learning
1
materials-science
1
machine-learned-interatomic-potentials
1
mace
1
equivariant
1
chirality
1
padel
1
sdf
1
command-line-tool
1
caching
1
batch-processing
1
drug-ml
1
chemical-ml
1
ai-chemistry
1
automated-discovery
1
cheminformatics-ai
1
molecular-ai
1
drug-ai
1
chemical-ai
1
ml
1
artificial-intelligence
1
ai
1
chemical-data
1
api-client
1
scientific-computing
1
molecular-properties
1
data-science
1
sql
1
batch
1