stsouko / CGRtools
CGRs, molecules and reactions manipulation
☆2Updated last year
Alternatives and similar repositories for CGRtools:
Users that are interested in CGRtools are comparing it to the libraries listed below
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆47Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆73Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- ☆95Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 weeks ago
- LillyMol Public Code☆101Updated 7 months ago
- Library for processing molecules and reactions in python way☆42Updated last month
- ☆75Updated 7 months ago
- Open-source tool for synthons-based library design.☆75Updated 2 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆53Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆93Updated this week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- Thompson Sampling☆66Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆87Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last week
- Best practice document for alchemical free energy calculations going to livecoms journal☆69Updated last month
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆29Updated 2 years ago
- Simple package for fast molecular similarity searches☆126Updated 2 months ago