cimm-kzn / CGRtoolsLinks
CGRs, molecules and reactions manipulation
☆48Updated 2 years ago
Alternatives and similar repositories for CGRtools
Users that are interested in CGRtools are comparing it to the libraries listed below
Sorting:
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- The official repository of Uni-pKa☆69Updated 5 months ago
- ☆76Updated 2 years ago
- ☆31Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- ☆30Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 8 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆17Updated 4 years ago
- Mordred port in cpp☆50Updated 6 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- SMARTS sanitization☆30Updated 3 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 3 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 2 months ago
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆105Updated 4 years ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Accurate prediction of protein pKa with representation learning☆43Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆85Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago