Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "molecule" keyword
Top 8.7% on pypi.org
3 versions - Latest release: over 3 years ago - 15 dependent repositories - 392 downloads last month - 12 stars on GitHub - 4 maintainers
molecule-goss 1.1
Goss Molecule Plugin :: run molecule tests with Goss as verifier3 versions - Latest release: over 3 years ago - 15 dependent repositories - 392 downloads last month - 12 stars on GitHub - 4 maintainers
molvoxel 0.1.3
MolVoxel:Easy-to-Use Molecular Voxelization Tool5 versions - Latest release: 4 months ago - 43 downloads last month - 4 stars on GitHub - 2 maintainers
molkitten 0.0.7
A molecule reading/writing and manipulation package.2 versions - Latest release: almost 2 years ago - 1 dependent repositories - 6 downloads last month - 192 stars on GitHub - 4 maintainers
molecule-qemu 0.5.11
Molecule QEMU44 versions - Latest release: 1 day ago - 1 dependent repositories - 627 downloads last month - 8 stars on GitHub - 2 maintainers
Top 3.0% on pypi.org
59 versions - Latest release: 8 months ago - 10 dependent packages - 16 dependent repositories - 11.3 thousand downloads last month - 527 stars on GitHub - 2 maintainers
thermo 0.2.27
Chemical properties component of Chemical Engineering Design Library (ChEDL)59 versions - Latest release: 8 months ago - 10 dependent packages - 16 dependent repositories - 11.3 thousand downloads last month - 527 stars on GitHub - 2 maintainers
from-smiles-step 2023.11.10
A SEAMM plug-in for creating structures from a SMILES string.24 versions - Latest release: 6 months ago - 2 dependent repositories - 268 downloads last month - 0 stars on GitHub - 2 maintainers
molecule-ll 0.1.2
Log likelihood estimation of molecules.1 version - Latest release: about 1 month ago - 30 downloads last month - 0 stars on GitHub - 2 maintainers
bioexplorer 1.7.1
Python API for the Blue Brain BioExplorer12 versions - Latest release: 5 months ago - 2 dependent repositories - 65 downloads last month - 62 stars on GitHub - 4 maintainers
mediamaker 0.3.1
Media Maker Python SDK for Blue Brain BioExplorer2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 14 downloads last month - 62 stars on GitHub - 2 maintainers
dsr-shelx 242 π°
A program to model disorder in small-molecule X-ray structures6 versions - Latest release: 7 months ago - 54 downloads last month - 5 stars on GitHub - 2 maintainers
molecule-digitalocean 0.1
digitalocean Molecule Plugin :: run molecule tests on digitalocean1 version - Latest release: over 4 years ago - 57 dependent repositories - 128 downloads last month - 5 stars on GitHub - 1 maintainer
Top 8.7% on pypi.org
5 versions - Latest release: over 3 years ago - 1 dependent package - 9 dependent repositories - 1.58 thousand downloads last month - 7 stars on GitHub - 2 maintainers
molecule-azure 0.5.0 π°
Azure Molecule Plugin :: run molecule tests on Azure5 versions - Latest release: over 3 years ago - 1 dependent package - 9 dependent repositories - 1.58 thousand downloads last month - 7 stars on GitHub - 2 maintainers
batoms 2.4.0
A Python package for creating, editing and rendering atoms and molecules structures using Blender.5 versions - Latest release: 6 months ago - 1 dependent repositories - 60 downloads last month - 123 stars on GitHub - 2 maintainers
Top 5.7% on pypi.org
196 versions - Latest release: 1 day ago - 1 dependent package - 11 dependent repositories - 970 downloads last month - 192 stars on GitHub - 3 maintainers
moleculekit 1.8.32
A molecule reading/writing and manipulation package.196 versions - Latest release: 1 day ago - 1 dependent package - 11 dependent repositories - 970 downloads last month - 192 stars on GitHub - 3 maintainers
pdbeccdutils 0.8.4
Toolkit to deal with wwPDB chemical components definitions for small molecules.15 versions - Latest release: 6 months ago - 1 dependent repositories - 390 downloads last month - 27 stars on GitHub - 2 maintainers
molecule-vmware 0.3.6
Molecule VMware Plugin :: run molecule tests on VMware10 versions - Latest release: almost 3 years ago - 1 dependent repositories - 1.16 thousand downloads last month - 14 stars on GitHub - 2 maintainers
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 - 2 maintainers
ome-ansible-molecule 0.6.0
Dependencies for testing OME Ansible roles10 versions - Latest release: about 2 years ago - 2 dependent repositories - 84 downloads last month - 1 stars on GitHub - 8 maintainers
Top 2.9% on pypi.org
17 versions - Latest release: about 1 year ago - 5 dependent packages - 29 dependent repositories - 18.4 thousand downloads last month - 685 stars on GitHub - 1 maintainer
dgllife 0.3.2
DGL-based package for Life Science17 versions - Latest release: about 1 year ago - 5 dependent packages - 29 dependent repositories - 18.4 thousand downloads last month - 685 stars on GitHub - 1 maintainer
Top 9.4% on pypi.org
8 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 191 downloads last month - 792 stars on GitHub - 2 maintainers
molecularnodes 4.0.12
Toolbox for molecular animations with Blender and Geometry Nodes.8 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 191 downloads last month - 792 stars on GitHub - 2 maintainers
Top 8.8% on pypi.org
5 versions - Latest release: about 2 years ago - 15 dependent repositories - 124 downloads last month - 19 stars on GitHub - 2 maintainers
molecule-lxd 0.4.0a0 π°
LCD Molecule Plugin :: run molecule tests on LXD5 versions - Latest release: about 2 years ago - 15 dependent repositories - 124 downloads last month - 19 stars on GitHub - 2 maintainers
molecule-k3d 0.1.0
molecule-k3d - Molecule K3D Driver allows Molecule users to test Ansible code using K3D.1 version - Latest release: about 3 years ago - 1 dependent repositories - 37 downloads last month - 7 stars on GitHub - 2 maintainers
Top 0.5% on pypi.org
18 versions - Latest release: about 1 year ago - 71 dependent packages - 573 dependent repositories - 340 thousand downloads last month - 116 stars on GitHub - 2 maintainers
pytest-github-actions-annotate-failures 0.2.0
pytest plugin to annotate failed tests with a workflow command for GitHub Actions18 versions - Latest release: about 1 year ago - 71 dependent packages - 573 dependent repositories - 340 thousand downloads last month - 116 stars on GitHub - 2 maintainers
isovec 1.2.2
A package to calculate atomic, weight or volume composition of (custom) elements, molecules and m...10 versions - Latest release: 2 months ago - 66 downloads last month - 0 stars on GitHub - 2 maintainers
molecule-containers 2.0.0
Molecule Containers Driver :: run molecule tests on containers8 versions - Latest release: about 2 years ago - 17 dependent repositories - 1.62 thousand downloads last month - 12 stars on GitHub - 1 maintainer
Top 2.1% on pypi.org
20 versions - Latest release: almost 2 years ago - 12 dependent packages - 51 dependent repositories - 65.5 thousand downloads last month - 683 stars on GitHub - 2 maintainers
biopandas 0.4.1
Machine Learning Library Extensions20 versions - Latest release: almost 2 years ago - 12 dependent packages - 51 dependent repositories - 65.5 thousand downloads last month - 683 stars on GitHub - 2 maintainers
smilesfeature 0.1.15
A Python package that automatically generates derived variables from a column with SMILES (Simpli...16 versions - Latest release: 7 months ago - 119 downloads last month - 2 stars on GitHub - 2 maintainers
molecule-alicloud 0.1.dev0
AliCloud ECS Molecule Plugin :: run molecule tests using AliCloud ECS (Aliyun ECS)1 version - Latest release: almost 4 years ago - 1 dependent repositories - 11 downloads last month - 0 stars on GitHub - 2 maintainers
Top 3.6% on pypi.org
6 versions - Latest release: 3 months ago - 49 dependent repositories - 591 thousand downloads last month - 96 stars on GitHub - 1 maintainer
molecule-plugins 23.5.3
Molecule Plugins6 versions - Latest release: 3 months ago - 49 dependent repositories - 591 thousand downloads last month - 96 stars on GitHub - 1 maintainer
comparemol 0.0.2
Compare if two molecules are equivalent.2 versions - Latest release: 3 months ago - 28 downloads last month - 0 stars on GitHub - 2 maintainers
chemiscope 0.6.1
Helpers to work with the chemiscope interactive structure/property explorer for materials and mol...15 versions - Latest release: about 2 months ago - 3 dependent repositories - 500 downloads last month - 112 stars on GitHub - 2 maintainers
molecule-plugin-lxd 0.6.1
Molecule LXD Plugin4 versions - Latest release: 6 days ago - 16 downloads last month - 0 stars on GitHub - 2 maintainers
weas-widget 0.1.1
A widget to visualize and interact with atomistic structures in Jupyter Notebook.16 versions - Latest release: about 1 month ago - 278 downloads last month - 10 stars on GitHub - 2 maintainers
smilesfeaturizer 0.1.3
A Python package that automatically generates derived variables from a column with SMILES (Simpli...4 versions - Latest release: 7 months ago - 34 downloads last month - 2 stars on GitHub - 2 maintainers
Top 4.2% on pypi.org
83 versions - Latest release: 3 months ago - 12 dependent packages - 3 dependent repositories - 14.8 thousand downloads last month - 400 stars on GitHub - 4 maintainers
datamol 0.12.4
A python library to work with molecules. Built on top of RDKit.83 versions - Latest release: 3 months ago - 12 dependent packages - 3 dependent repositories - 14.8 thousand downloads last month - 400 stars on GitHub - 4 maintainers
rdeditor 0.2.0
An RDKit based molecule editor using PySide8 versions - Latest release: 9 days ago - 327 downloads last month - 106 stars on GitHub - 2 maintainers
Top 1.6% on pypi.org
29 versions - Latest release: 2 months ago - 8 dependent packages - 30 dependent repositories - 115 thousand downloads last month - 757 stars on GitHub - 1 maintainer
py3dmol 2.1.0
An IPython interface for embedding 3Dmol.js views in Jupyter notebooks29 versions - Latest release: 2 months ago - 8 dependent packages - 30 dependent repositories - 115 thousand downloads last month - 757 stars on GitHub - 1 maintainer
Top 5.8% on pypi.org
4 versions - Latest release: over 2 years ago - 89 dependent repositories - 11.1 thousand downloads last month - 51 stars on GitHub - 3 maintainers
molecule-ec2 0.4 π°
EC2 Molecule Plugin :: run molecule tests using AWS EC24 versions - Latest release: over 2 years ago - 89 dependent repositories - 11.1 thousand downloads last month - 51 stars on GitHub - 3 maintainers
atomion 1.6.0
Manipuler des concepts physiques/chimiques (atomes, ions, Γ©quations, ...) facilement.6 versions - Latest release: over 1 year ago - 1 dependent repositories - 62 downloads last month - 7 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
11 versions - Latest release: 10 months ago - 6 dependent repositories - 165 downloads last month - 44 stars on GitHub - 2 maintainers
luna 0.13.1
LUNA: drug discovery toolkit11 versions - Latest release: 10 months ago - 6 dependent repositories - 165 downloads last month - 44 stars on GitHub - 2 maintainers
shelxfile 18 π°
A parser for SHELXL results files18 versions - Latest release: 9 days ago - 1 dependent package - 2 dependent repositories - 736 downloads last month - 11 stars on GitHub - 2 maintainers
Top 4.3% on pypi.org
31 versions - Latest release: 8 months ago - 4 dependent packages - 11 dependent repositories - 10.7 thousand downloads last month - 166 stars on GitHub - 2 maintainers
chemicals 1.1.5
Chemical properties component of Chemical Engineering Design Library (ChEDL)31 versions - Latest release: 8 months ago - 4 dependent packages - 11 dependent repositories - 10.7 thousand downloads last month - 166 stars on GitHub - 2 maintainers
Top 0.4% on pypi.org
100 versions - Latest release: about 1 month ago - 17 dependent packages - 4,707 dependent repositories - 924 thousand downloads last month - 3,800 stars on GitHub - 2 maintainers
molecule 24.2.1
Molecule aids in the development and testing of Ansible roles100 versions - Latest release: about 1 month ago - 17 dependent packages - 4,707 dependent repositories - 924 thousand downloads last month - 3,800 stars on GitHub - 2 maintainers
Top 7.9% on pypi.org
27 versions - Latest release: about 2 years ago - 74 dependent repositories - 10.2 thousand downloads last month - 23 stars on GitHub - 12 maintainers
pytest-molecule 2.0.0 π°
PyTest Molecule Plugin :: discover and run molecule tests27 versions - Latest release: about 2 years ago - 74 dependent repositories - 10.2 thousand downloads last month - 23 stars on GitHub - 12 maintainers
Top 3.8% on pypi.org
9 versions - Latest release: over 1 year ago - 1 dependent package - 742 dependent repositories - 13.1 thousand downloads last month - 144 stars on GitHub - 4 maintainers
molecule-vagrant 2.0.0
Vagrant Molecule Plugin :: run molecule tests using Vagrant9 versions - Latest release: over 1 year ago - 1 dependent package - 742 dependent repositories - 13.1 thousand downloads last month - 144 stars on GitHub - 4 maintainers
Top 9.3% on pypi.org
2 versions - Latest release: over 3 years ago - 9 dependent repositories - 388 downloads last month - 13 stars on GitHub - 5 maintainers
molecule-inspec 1.1
Inspec Molecule Plugin :: run molecule tests with inspec as verifier2 versions - Latest release: over 3 years ago - 9 dependent repositories - 388 downloads last month - 13 stars on GitHub - 5 maintainers
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 - 2 maintainers
Top 4.4% on pypi.org
14 versions - Latest release: over 1 year ago - 2 dependent packages - 107 dependent repositories - 5.52 thousand downloads last month - 53 stars on GitHub - 3 maintainers
molecule-podman 2.0.3
Molecule aids in the development and testing of Ansible roles14 versions - Latest release: over 1 year ago - 2 dependent packages - 107 dependent repositories - 5.52 thousand downloads last month - 53 stars on GitHub - 3 maintainers
Top 8.7% on pypi.org
6 versions - Latest release: over 1 year ago - 40 dependent repositories - 391 downloads last month - 10 stars on GitHub - 3 maintainers
molecule-gce 1.0.0 π°
Molecule GCE Plugin :: run molecule tests on Google Cloud Engine6 versions - Latest release: over 1 year ago - 40 dependent repositories - 391 downloads last month - 10 stars on GitHub - 3 maintainers
streamlit-ketchersa 0.0.2
This library is a streamlit app for chemical or medical use that open and draw small molecules2 versions - Latest release: 12 months ago - 23 downloads last month - 0 stars on GitLab.com - 2 maintainers
molekule 0.2.1
Python tool for molecule analysis.1 version - Latest release: almost 9 years ago - 1 dependent repositories - 23 downloads last month - 2 maintainers
ome-ansible-molecule-dependencies 0.3.1
Dependencies for testing OME Ansible roles4 versions - Latest release: almost 6 years ago - 1 dependent repositories - 14 downloads last month - 1 stars on GitHub - 5 maintainers
panel-chemistry 0.2.2
This project makes it super simple to do exploratory data analysis and develop high-quality Panel...13 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 322 downloads last month - 114 stars on GitHub - 2 maintainers
apdft 2019.12.2
APDFT calculates quantumchemical results for many molecules at once.4 versions - Latest release: over 4 years ago - 48 downloads last month - 14 stars on GitHub - 1 maintainer
vabene 0.0.5 π°
Make valid molecular graphs!5 versions - Latest release: about 4 years ago - 1 dependent package - 3 dependent repositories - 180 downloads last month - 21 stars on GitHub - 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: 9 months ago - 40 downloads last month - 3 stars on GitHub - 2 maintainers
ipytransferfunction 0.2.0
Transfer function editor for Blue Brain BioExplorer1 version - Latest release: about 3 years ago - 1 dependent repositories - 6 downloads last month - 2 stars on GitHub - 2 maintainers
molecule-multipass 0.5.0
Molecule Multipass12 versions - Latest release: 12 months ago - 103 downloads last month - 0 stars on GitHub - 2 maintainers
mol2chemfigpy3 1.5.9
python3 version of mol2chemfig12 versions - Latest release: 3 months ago - 1 dependent repositories - 133 downloads last month - 17 stars on GitHub - 1 maintainer
vipster 1.19.1
A pre- and post-processing toolkit for atomistic simulations.4 versions - Latest release: over 3 years ago - 1 dependent repositories - 124 downloads last month - 21 stars on GitHub - 1 maintainer
molscribe 1.1.1
MolScribe3 versions - Latest release: about 1 year ago - 79 downloads last month - 111 stars on GitHub - 2 maintainers
blitzcurve 0.0.2
Time-resolved fluorescence anisotropy analysis.1 version - Latest release: almost 6 years ago - 1 dependent repositories - 24 downloads last month - 0 stars on GitHub - 2 maintainers
Top 8.5% on pypi.org
3 versions - Latest release: over 3 years ago - 22 dependent repositories - 479 downloads last month - 15 stars on GitHub - 2 maintainers
molecule-openstack 0.3
Molecule OpenStack Plugin :: run molecule tests on openstack3 versions - Latest release: over 3 years ago - 22 dependent repositories - 479 downloads last month - 15 stars on GitHub - 2 maintainers
Top 8.5% on pypi.org
15 versions - Latest release: 3 months ago - 5 dependent repositories - 2.36 thousand downloads last month - 23 stars on GitHub - 7 maintainers
molecule-hetznercloud 2.1.1 π°
Molecule driver for Hetzner Cloud15 versions - Latest release: 3 months ago - 5 dependent repositories - 2.36 thousand downloads last month - 23 stars on GitHub - 7 maintainers
Top 8.3% on pypi.org
6 versions - Latest release: over 1 year ago - 10 dependent repositories - 183 downloads last month - 35 stars on GitHub - 3 maintainers
molecule-libvirt 0.0.6
libvirt Molecule Plugin :: run molecule tests on libvirt6 versions - Latest release: over 1 year ago - 10 dependent repositories - 183 downloads last month - 35 stars on GitHub - 3 maintainers
symgroupy 0.5.11
symgroupy21 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 394 downloads last month - 7 stars on GitHub - 1 maintainer
Top 3.2% on pypi.org
14 versions - Latest release: over 1 year ago - 2 dependent packages - 1,328 dependent repositories - 137 thousand downloads last month - 76 stars on GitHub - 2 maintainers
molecule-docker 2.1.0
Molecule aids in the development and testing of Ansible roles14 versions - Latest release: over 1 year ago - 2 dependent packages - 1,328 dependent repositories - 137 thousand downloads last month - 76 stars on GitHub - 2 maintainers
molecular3dlengthdescriptors 1.1.0
A 3D conformational based molecular descriptor set.4 versions - Latest release: about 3 years ago - 1 dependent repositories - 13 downloads last month - 5 stars on GitHub - 2 maintainers
molecule-galaxy-wrapper 0.0.4
A wrapper for ansible-galaxy that allows you to define role dependencies inside a requirements.yml4 versions - Latest release: over 5 years ago - 1 dependent repositories - 31 downloads last month - 2 maintainers
ugropy 2.0.5
Get UNIFAC functional groups of PubChem compounds or SMILES representation.4 versions - Latest release: 18 days ago - 35 downloads last month - 6 stars on GitHub - 2 maintainers
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 - 2 maintainers
papyrus-structure-pipeline 0.0.5
Papyrus Structure Pipeline9 versions - Latest release: 8 months ago - 216 downloads last month - 4 stars on GitHub - 2 maintainers
molecule-kubevirt 0.1.0
Molecule aids in the development and testing of Ansible roles5 versions - Latest release: almost 2 years ago - 1 dependent repositories - 37 downloads last month - 1 stars on GitHub - 2 maintainers
molecule-kind 0.1.0
molecule-kind - Molecule Kind Driver allows Molecule users to test Ansible code using Kind.1 version - Latest release: about 3 years ago - 1 dependent repositories - 111 downloads last month - 6 stars on GitHub - 2 maintainers
gimbal 0.1.1
Tools for importing, creating, editing and querying molecular geometries2 versions - Latest release: over 4 years ago - 1 dependent repositories - 30 downloads last month - 0 stars on GitHub - 2 maintainers
molstruct 3.0.0
Convert chemical molecule data CSV files to structured data formats5 versions - Latest release: about 3 years ago - 1 dependent repositories - 39 downloads last month - 4 stars on GitHub - 2 maintainers
amfpy-python 0.1.5
Absolute Molecule File library extension for python1 version - Latest release: 9 months ago - 13 downloads last month - 1 maintainer
chemdraw 0.0.5
Drawing molecules5 versions - Latest release: almost 2 years ago - 1 dependent repositories - 106 downloads last month - 31 stars on GitHub - 2 maintainers
pytest-molecule-jc 2.0.0.post2
PyTest Molecule Plugin :: discover and run molecule tests3 versions - Latest release: 10 months ago - 23 downloads last month - 0 stars on GitHub - 2 maintainers
ccsd 0.3.3
CCSD (Combinatorial Complex Score-based Diffusion) is a sophisticated score-based diffusion model...7 versions - Latest release: 8 months ago - 73 downloads last month - 4 stars on GitHub - 1 maintainer
molar 0.4.5
"A database to store chemical data"23 versions - Latest release: about 1 year ago - 1 dependent repositories - 65 downloads last month - 7 stars on GitHub - 1 maintainer
Top 2.6% on pypi.org
9 versions - Latest release: over 1 year ago - 8 dependent packages - 25 dependent repositories - 16.3 thousand downloads last month - 457 stars on GitHub - 1 maintainer
rmsd 1.5.1
Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates (XYZ or PDB...9 versions - Latest release: over 1 year ago - 8 dependent packages - 25 dependent repositories - 16.3 thousand downloads last month - 457 stars on GitHub - 1 maintainer
mol-ga 0.1.1
Simple genetic algorithms for 2D molecular design.2 versions - Latest release: 7 months ago - 153 downloads last month - 23 stars on GitHub - 1 maintainer
trident-chemwidgets 0.2.1
Jupyter widgets for working with chemical datasets3 versions - Latest release: almost 2 years ago - 1 dependent repositories - 12 downloads last month - 28 stars on GitHub - 1 maintainer
molecule-glesys 0.5
Molecule GleSYS Plugin :: run molecule tests in GleSYS Cloud4 versions - Latest release: 6 months ago - 13 downloads last month - 2 stars on GitHub - 5 maintainers
molecule-driver-azure 0.0.4
Molecul Driver for Azure :: run molecule tests on Azure compute infrastructure5 versions - Latest release: over 1 year ago - 1 dependent repositories - 53 downloads last month - 0 stars on GitHub - 6 maintainers
chemexp 0.2.4
An explainer for Chemprop based on LIME and PathExplain.2 versions - Latest release: over 2 years ago - 1 dependent repositories - 19 downloads last month - 4 stars on GitHub - 2 maintainers
molnetpack 1.1.3
3DMolMS: prediction of tandem mass spectra from 3D molecular conformations3 versions - Latest release: 2 months ago - 58 downloads last month - 7 stars on GitHub - 2 maintainers
Top 5.4% on pypi.org
8 versions - Latest release: over 1 year ago - 2 dependent packages - 5 dependent repositories - 962 downloads last month - 116 stars on GitHub - 2 maintainers
e3fp 1.2.5
Molecular 3D fingerprinting8 versions - Latest release: over 1 year ago - 2 dependent packages - 5 dependent repositories - 962 downloads last month - 116 stars on GitHub - 2 maintainers
Related Keywords
ansible
32
testing
29
chemistry
23
plugin
19
roles
18
molecule-driver
17
python
16
cheminformatics
14
hacktoberfest
10
bioinformatics
7
visualization
6
rdkit
5
docker
5
drug-discovery
5
3d
4
protein
4
chemical-engineering
4
molecular-modeling
4
machine-learning
4
atom
4
molecules
4
blue
3
brain
3
virus
3
molecular system
3
bbp
3
coronavirus
3
crystallography
3
structure
3
azure
3
covid19
3
covid
3
SMILES
3
chemical
3
RDKit
3
conformer
3
reaction
3
deep-learning
3
biochemistry
3
pdb
3
ansible-devtools
3
parser
3
pytest
3
podman
3
Cheminformatics
3
smiles
3
editor
3
proteins
3
molecule-plugin
3
protein-structure
3
chemical engineering
3
engineering
3
thermodynamics
3
databases
3
feature
2
viscosity
2
crystal
2
blender
2
atoms
2
atomic
2
density
2
heat capacity
2
thermal conductivity
2
surface tension
2
featurizer
2
combustion
2
shelxl
2
smiles-strings
2
fingerprint
2
Computational Chemistry
2
Chemical Data Analysis
2
Molecular Descriptor Generation
2
molecular-property-prediction
2
Molecular Informatics
2
verifier
2
3D
2
mechanical engineering
2
pypi
2
Python
2
graph-neural-networks
2
Chemistry
2
molecular-simulation
2
graph
2
computational-biology
2
data-science
2
jupyter-notebook
2
computational-chemistry
2
python3
2
pep-621
2
gce
2
ec2
2
kubernetes
2
k8s
2
xyz
2
equation of state
2
vapor pressure
2
solubility
2
astrocyte
2
dti
2
database
2