18 results found Sort:

ysig
GraKeL ysig
96
587
other
10
A scikit-learn compatible library for graph kernels
graph-mining scikit-learn graph-kernels bioinformatics chemoinformatics graph-similarity graph-classification graph-similarity-algorithms
Created 2017-10-31
943 commits to master branch, last one 4 months ago
chembl
chembl_webresource_client chembl
95
356
other
32
Official Python client for accessing ChEMBL API
rest chembl python chemistry rest-client cheminformatics chemoinformatics
Created 2014-04-10
279 commits to master branch, last one 4 months ago
ismorphism
DeepECG ismorphism
85
238
mit
10
ECG classification programs based on ML/DL methods
ecg qrs keras cardio mit-bh python dataset heart-rate physiology tensorflow deep-learning bioinformatics cinc-challenge neural-network chemoinformatics ecg-classification physiological-signals recurrent-neural-networks convolutional-neural-networks electrode-voltage-measurements
Created 2017-05-30
60 commits to master branch, last one about a year ago
Mishima-syk
py4chemoinformatics Mishima-syk
85
218
other
16
Python for chemoinformatics
rdkit python jupyter scikit-learn cheminformatics chemoinformatics
Created 2018-12-12
301 commits to master branch, last one 3 years ago
DrrDom
crem DrrDom
37
189
bsd-3-clause
7
CReM: chemically reasonable mutations framework
chemical-space chemoinformatics
Created 2019-08-22
136 commits to master branch, last one 2 months ago
Global-Chem
global-chem Global-Chem
20
149
mpl-2.0
12
A Knowledge Graph of Common Chemical Names to their Molecular Definition
iupac python smiles visualization cheminformatics chemoinformatics graph-algorithms organic-chemistry scientific-visualization
Created 2020-04-26
1,505 commits to development branch, last one about a month ago
jajupmochi
graphkit-learn jajupmochi
19
122
gpl-3.0
5
A python package for graph kernels, graph edit distances, and graph pre-image problem.
paths walks pre-image graph-kernels kernel-methods chemoinformatics machine-learning graph-edit-distance pattern-recognition graph-representations
Created 2018-06-05
617 commits to master branch, last one 4 months ago
topazape
LSTM_Chem topazape
55
116
unlicense
9
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
rnn lstm keras denovo python3 tensorflow2 cheminformatics chemoinformatics machine-learning
Created 2018-04-20
80 commits to master branch, last one 2 years ago
MolecularAI
DockStream MolecularAI
30
100
apache-2.0
6
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
astrazeneca denovo-design chemoinformatics jupyter-notebook molecular-docking reinforcement-learning
This repository has been archived (exclude archived)
Created 2021-08-02
10 commits to master branch, last one about a year ago
DrrDom
pmapper DrrDom
24
99
bsd-3-clause
6
3D pharmacophore signatures and fingerprints
pharmacophore chemoinformatics
Created 2018-11-01
123 commits to master branch, last one 7 months ago
Mishima-syk
psikit Mishima-syk
19
95
bsd-3-clause
7
psi4+RDKit
psi rdkit chemistry cheminformatics chemoinformatics quantum-chemistry
Created 2018-09-15
15 commits to master branch, last one 3 years ago
BioSystemsUM
DeepMol BioSystemsUM
10
90
bsd-2-clause
8
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
deep-learning chemoinformatics machine-learning
Created 2020-09-08
1,614 commits to master branch, last one 25 days ago
zotko
xyz2graph zotko
19
72
mit
1
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
xyz atom plotly python 3d-plot molecule networkx chemistry xyz-files xyz-reader visualization adjacency-list covalent-radii molecular-graph adjacency-matrix chemoinformatics jupyter-notebook molecular-graphs atomic-coordinates molecule-visualization
Created 2018-08-11
53 commits to master branch, last one about a year ago
BALL-Project
ball BALL-Project
31
72
lgpl-2.1
12
The Biochemical Algorithms Library
c-plus-plus drug-design force-field chemoinformatics structural-biology computational-biology
Created 2015-02-19
13,967 commits to master branch, last one 2 years ago
molinfo-vienna
CDPKit molinfo-vienna
8
57
lgpl-2.1
4
The Chemical Data Processing Toolkit
chemoinformatics
Created 2017-10-12
1,386 commits to master branch, last one 3 days ago
Marsilea-viz
marsilea Marsilea-viz
3
53
mit
2
Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
upset python heatmap physics x-layout oncoprint matplotlib data-science visualization bioinformatics chemoinformatics data-visualization
Created 2022-08-22
294 commits to main branch, last one 8 days ago
PaccMann
chemical_representation_learning_for_toxicity_prediction PaccMann
15
49
mit
8
Chemical representation learning paper in Digital Discovery
qsar pytorch deep-learning chemoinformatics property-prediction toxicity-prediction
Created 2020-09-09
49 commits to master branch, last one about a month ago
syngenta
linchemin syngenta
6
32
mit
4
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface t...
casp python synthesis chemoinformatics
Created 2022-11-07
181 commits to main branch, last one 8 months ago