Search Results - RepositoryStats

98

602

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

952 commits to master branch, last one about a month ago

chembl_webresource_client chembl

93

381

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 9 months ago

DeepECG ismorphism

86

247

mit

10

ECG classification programs based on ML/DL methods

Created 2017-05-30

62 commits to master branch, last one 2 months ago

py4chemoinformatics Mishima-syk

91

223

other

17

Python for chemoinformatics

rdkit python jupyter scikit-learn cheminformatics chemoinformatics

Created 2018-12-12

301 commits to master branch, last one 3 years ago

crem DrrDom

38

210

bsd-3-clause

7

CReM: chemically reasonable mutations framework

chemical-space chemoinformatics

Created 2019-08-22

144 commits to master branch, last one 24 days ago

marsilea Marsilea-viz

6

175

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

348 commits to main branch, last one 22 days ago

global-chem Global-Chem

21

156

mpl-2.0

11

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

1,521 commits to development branch, last one 9 days ago

DeepMol BioSystemsUM

11

124

bsd-2-clause

8

DeepMol: A Machine and Deep Learning Framework for Computational Chemistry

deep-learning chemoinformatics machine-learning

Created 2020-09-08

1,644 commits to master branch, last one 3 days ago

graphkit-learn jajupmochi

19

123

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 10 months ago

LSTM_Chem topazape

56

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 3 years ago

DockStream MolecularAI

32

109

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

pmapper DrrDom

24

102

bsd-3-clause

6

3D pharmacophore signatures and fingerprints

pharmacophore chemoinformatics

Created 2018-11-01

123 commits to master branch, last one about a year ago

psikit Mishima-syk

20

97

bsd-3-clause

6

psi4+RDKit

psi rdkit chemistry cheminformatics chemoinformatics quantum-chemistry

Created 2018-09-15

15 commits to master branch, last one 4 years ago

xyz2graph zotko

23

81

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

152 commits to main branch, last one 5 days ago

CDPKit molinfo-vienna

10

78

lgpl-2.1

4

The Chemical Data Processing Toolkit

chemoinformatics

Created 2017-10-12

1,618 commits to master branch, last one a day ago

ball BALL-Project

32

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

chemical_representation_learning_for_toxicity_prediction PaccMann

15

57

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 7 months ago

mzkit xieguigang

17

56

mit

3

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

16,836 commits to master branch, last one 20 hours ago

linchemin syngenta

6

34

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 about a year ago

CADD_Vault DrugBud-Suite

3

34

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

170 commits to main branch, last one 21 days ago

ScienceAgentBench OSU-NLP-Group

8

26

unknown

2

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

11 commits to main branch, last one 10 days ago