MehmetAzizYirik / MAYGENLinks
MAYGEN is an open source chemical structure generator based on the orderly graph generation method.
☆52Updated 6 months ago
Alternatives and similar repositories for MAYGEN
Users that are interested in MAYGEN are comparing it to the libraries listed below
Sorting:
- Enable cheminformatics and quantum chemistry☆77Updated last year
- ☆32Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 10 months ago
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- ☆31Updated 2 years ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆73Updated 5 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- A Fast Chemical Graph Generator☆89Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆90Updated last month
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Library for processing molecules and reactions in python way☆45Updated this week
- Converts clipboard content to smiles and much more☆64Updated last year
- Prediction molecular structure from NMR spectra☆34Updated last year
- The official repository of Uni-pKa☆86Updated 7 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Sire Molecular Simulations Framework☆62Updated this week
- ☆35Updated last year
- ☆28Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Synthesis generative model☆48Updated 7 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆78Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated this week
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated 4 months ago
- Molecular Library Toolbox☆62Updated 2 months ago