Chemical 2D structure editor application/applet based on the Chemistry Development Kit
☆139Oct 15, 2025Updated 4 months ago
Alternatives and similar repositories for jchempaint
Users that are interested in jchempaint are comparing it to the libraries listed below
Sorting:
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- XDrawChem is a two-dimensional molecule drawing program.☆40Jan 25, 2021Updated 5 years ago
- The Chemistry Development Kit☆570Updated this week
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- ☆16May 11, 2016Updated 9 years ago
- A feeble attempt at molecular recognition (in the literal sense)☆66Dec 13, 2024Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- ☆113Apr 14, 2018Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- SMILES Depiction Generator☆65Nov 10, 2025Updated 3 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- Electronic Lab Notebook☆173Updated this week
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13May 30, 2021Updated 4 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Perception and labelling of stereogenic centres in chemical structures☆19Jan 30, 2024Updated 2 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- RDKit wrapper☆50Apr 9, 2024Updated last year
- This repository contains the information related to the benchmark study on openly available OCSR tools☆43May 3, 2021Updated 4 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 7 years ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,284Mar 4, 2025Updated 11 months ago