baoilleach / smizip
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
☆11Updated last month
Alternatives and similar repositories for smizip:
Users that are interested in smizip are comparing it to the libraries listed below
- ☆34Updated last year
- ☆22Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Mordred port in cpp☆42Updated 3 weeks ago
- ☆21Updated 5 months ago
- ☆45Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆23Updated 3 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 10 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Updated last year
- ☆15Updated last year
- ☆36Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- ☆29Updated last year
- A Python toolbox to work with molecular similarity☆39Updated 7 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 2 weeks ago
- Deep learning for compound price prediction☆19Updated 7 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated last year
- Create molecular hashes☆27Updated 5 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆10Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 8 months ago
- cime public repository☆33Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago