3D-e-Chem-VM by 3D-e-Chem

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

updated at July 15, 2022, 5:36 p.m.

Shell

6 +0

16 +0

3 +0

GitHub
eiR by girke-lab

Accelerated similarity searching of small molecules (bioconductor package)

updated at April 14, 2023, 2:58 p.m.

R

4 +0

3 +0

0 +0

GitHub
chemminetools by girke-lab

ChemMine Tools: open source web framework for small molecule analysis

updated at May 30, 2023, 5:56 p.m.

JavaScript

10 +0

35 +0

17 +0

GitHub
confgen-webapp by Et9797

Webapp for generating small ligand conformers

updated at Nov. 3, 2023, 4:56 p.m.

HTML

2 +0

4 +0

0 +0

GitHub
chembl_beaker by chembl

RDKit wrapper

updated at Jan. 28, 2024, 11:05 p.m.

Python

23 +0

47 +0

23 +1

GitHub
olorenchemengine by Oloren-AI

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

updated at March 23, 2024, 9:37 a.m.

Python

5 +0

94 +0

15 +0

GitHub
chemmodlab by jrash

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

updated at April 24, 2024, 2:41 p.m.

R

2 +0

14 +0

8 +0

GitHub
CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

updated at April 29, 2024, 9:24 p.m.

Python

3 +0

41 +0

16 +0

GitHub
auto-qchem by doyle-lab-ucla

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

updated at May 7, 2024, 1:35 a.m.

Python

5 +0

77 +0

14 +0

GitHub
mol2vec by samoturk

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

updated at May 11, 2024, 3:29 p.m.

Python

11 +0

246 +0

107 +0

GitHub
rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

updated at May 13, 2024, 8:22 a.m.

Python

9 +0

113 +0

31 +0

GitHub
webchem by ropensci

Chemical Information from the Web

updated at May 17, 2024, 6:07 a.m.

R

19 +0

159 +0

40 +0

GitHub
opsin by dan2097

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

updated at May 19, 2024, 3:03 a.m.

Java

6 +0

132 +0

28 +0

GitHub
ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at May 23, 2024, 12:55 a.m.

Python

15 +0

179 +0

38 +0

GitHub
rdchiral by connorcoley

Wrapper for RDKit's RunReactants to improve stereochemistry handling

updated at May 29, 2024, 5:35 a.m.

Jupyter Notebook

19 +0

147 +0

49 +0

GitHub
pdb-tools by haddocking

A dependency-free cross-platform swiss army knife for PDB files.

updated at May 30, 2024, 3:35 a.m.

Python

15 +0

366 +0

112 +0

GitHub
jchempaint by JChemPaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

updated at May 31, 2024, 1:08 a.m.

Java

18 +0

108 +0

34 +0

GitHub
datamol by datamol-org

Molecular Processing Made Easy.

updated at May 31, 2024, 3:34 a.m.

Python

17 +0

434 +0

46 +0

GitHub
chemml by hachmannlab

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

updated at May 31, 2024, 8:43 a.m.

Python

14 +0

154 +0

29 +0

GitHub
descriptastorus by bp-kelley

Descriptor computation(chemistry) and (optional) storage for machine learning

updated at May 31, 2024, 1:30 p.m.

Python

11 +0

212 +0

59 +0

GitHub