cimm-kzn / CGRtoolsLinks
CGRs, molecules and reactions manipulation
☆49Updated 2 years ago
Alternatives and similar repositories for CGRtools
Users that are interested in CGRtools are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- The official repository of Uni-pKa☆82Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆80Updated 3 months ago
- Library for processing molecules and reactions in python way☆45Updated this week
- Chemical reaction data cleaning☆30Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Mordred port in cpp☆50Updated 7 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 3 months ago
- ☆76Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 7 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆54Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆17Updated 4 years ago
- ☆107Updated 4 years ago
- ☆47Updated 5 years ago
- ☆31Updated 2 years ago
- SMARTS sanitization