24 results found Sort:

ysig
GraKeL ysig
100
611
other
8
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
952 commits to master branch, last one 5 months ago
chembl
chembl_webresource_client chembl
96
398
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 about a year ago
Marsilea-viz
marsilea Marsilea-viz
9
262
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
368 commits to main branch, last one about a month ago
ismorphism
DeepECG ismorphism
85
257
mit
9
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
62 commits to master branch, last one 6 months ago
Mishima-syk
py4chemoinformatics Mishima-syk
91
228
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
40
228
bsd-3-clause
6
CReM: chemically reasonable mutations framework
chemical-space chemoinformatics
Created 2019-08-22
153 commits to master branch, last one about a month ago
scikit-fingerprints
scikit-fingerprints scikit-fingerprints
15
221
mit
1
Scikit-learn compatible library for molecular fingerprints
python chemistry scikit-learn chemical-data bioinformatics cheminformatics chemical-toolbox chemoinformatics machine-learning
Created 2023-04-11
533 commits to master branch, last one 14 days ago
Global-Chem
global-chem Global-Chem
21
162
mpl-2.0
10
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
1,523 commits to development branch, last one 2 months ago
BioSystemsUM
DeepMol BioSystemsUM
13
143
bsd-2-clause
7
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
deep-learning chemoinformatics machine-learning
Created 2020-09-08
1,660 commits to master branch, last one 27 days ago
jajupmochi
graphkit-learn jajupmochi
18
124
gpl-3.0
4
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 about a year ago
topazape
LSTM_Chem topazape
57
117
unlicense
8
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 3 years ago
MolecularAI
DockStream MolecularAI
33
116
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 2 years ago
DrrDom
pmapper DrrDom
24
103
bsd-3-clause
6
3D pharmacophore signatures and fingerprints
pharmacophore chemoinformatics
Created 2018-11-01
129 commits to master branch, last one 3 months ago
Mishima-syk
psikit Mishima-syk
22
100
bsd-3-clause
5
psi4+RDKit
psi rdkit chemistry cheminformatics chemoinformatics quantum-chemistry
Created 2018-09-15
15 commits to master branch, last one 4 years ago
zotko
xyz2graph zotko
23
86
isc
1
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
plotly 3d-plot molecule networkx chemistry xyz-files xyz-reader molecular-graph chemoinformatics atomic-coordinates data-visualization molecular-modeling chemical-structures scientific-computing molecule-visualization computational-chemistry
Created 2018-08-11
185 commits to main branch, last one about a month ago
molinfo-vienna
CDPKit molinfo-vienna
11
86
lgpl-2.1
3
The Chemical Data Processing Toolkit
chemoinformatics
Created 2017-10-12
1,783 commits to master branch, last one 3 days ago
OSU-NLP-Group
ScienceAgentBench OSU-NLP-Group
10
80
mit
3
[ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery
ai4science geoscience bioinformatics language-agent code-generation task-automation chemoinformatics large-language-models cognitive-neuroscience
Created 2024-10-02
60 commits to main branch, last one 9 days ago
BALL-Project
ball BALL-Project
32
73
lgpl-2.1
11
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
PaccMann
chemical_representation_learning_for_toxicity_prediction PaccMann
15
59
mit
6
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 11 months ago
xieguigang
mzkit xieguigang
17
59
mit
2
Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
kegg gc-ms gcxgc lc-ms maldi mzkit metadna ms-dial r-sharp lipidomics ms-imaging single-cell visualbasic metabolomics chemoinformatics mass-spectrometry raman-spectroscopy single-cell-metabolism
Created 2017-03-23
17,823 commits to master branch, last one 17 hours ago
chembl
GLaDOS chembl
8
50
other
16
Web Interface for ChEMBL @ EMBL-EBI
chembl webapp chemistry drug-targets drug-discovery cheminformatics chemoinformatics molecular-structures
Created 2016-02-17
7,561 commits to master branch, last one 4 years ago
DrugBud-Suite
CADD_Vault DrugBud-Suite
6
47
cc-by-4.0
3
This repository has no description...
sbvs drugs compchem chemistry drug-design drug-discovery cheminformatics chemoinformatics drug-repurposing virtual-screening molecular-dynamics molecular-modeling molecular-simulation computational-biology computational-physics computational-chemistry protein-ligand-interactions
Created 2024-03-05
185 commits to main branch, last one about a month ago
syngenta
linchemin syngenta
6
35
mit
3
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 about a year ago
Croydon-Brixton
pymol-remote Croydon-Brixton
3
26
other
2
Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)
bioinformatics protein-design pymol-extension chemoinformatics
Created 2024-09-23
62 commits to main branch, last one 2 months ago