baoilleach / smizipLinks
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
☆11Updated 4 months ago
Alternatives and similar repositories for smizip
Users that are interested in smizip are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆34Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- 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
- ☆23Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Mordred port in cpp☆49Updated 4 months ago
- ☆37Updated last year
- Quick and dirty protonation☆16Updated 3 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- ☆44Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated 2 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 11 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 8 months ago
- ☆29Updated last year
- ☆54Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆24Updated 8 months ago
- ☆16Updated last year
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Updated last year
- ☆45Updated 4 years ago
- ☆28Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated last week
- Materials from the 2023 RDKit UGM☆34Updated last year