MehmetAzizYirik / MAYGEN
MAYGEN is an open source chemical structure generator based on the orderly graph generation method.
☆47Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for MAYGEN
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 3 years ago
- ☆25Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆35Updated 2 weeks ago
- Library for processing molecules and reactions in python way☆36Updated this week
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated last week
- ☆16Updated 10 months ago
- CGRs, molecules and reactions manipulation☆43Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 9 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- The official repository of Uni-pKa☆35Updated 3 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆51Updated last month
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- ☆10Updated 4 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- ☆28Updated 2 weeks ago
- Quick and dirty protonation☆16Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆38Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 8 months ago
- BitBIRCH clustering algorithm☆35Updated this week
- Name Reaction Ontology☆39Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated last month
- ☆71Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆33Updated last month
- A feeble attempt at molecular recognition (in the literal sense)☆59Updated 5 months ago
- Machine learning predictions of bond dissociation energy☆57Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆78Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago