baoilleach / smizipLinks
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
☆11Updated 11 months ago
Alternatives and similar repositories for smizip
Users that are interested in smizip are comparing it to the libraries listed below
Sorting:
- ☆35Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆56Updated 3 weeks 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
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Create molecular hashes☆27Updated 6 years ago
- ☆24Updated 4 years ago
- Mordred port in cpp☆50Updated 10 months ago
- ☆17Updated last year
- ☆31Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- ☆26Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44Updated 7 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 7 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆46Updated last month
- ☆38Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- ☆66Updated 4 years ago