delton137 / mmltoolkit
Molecular machine learning toolkit
☆25Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for mmltoolkit
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆14Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 years ago
- ☆71Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 4 months ago
- Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energe…☆19Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- K-means clustering☆21Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- mordred web interface☆13Updated last year
- Synthetic Bayesian Classification☆40Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/☆22Updated 6 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- AIMNet-NSE model☆42Updated 11 months ago
- CGRs, molecules and reactions manipulation☆43Updated 2 years ago
- ☆28Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- An implementation of Delaney's ESOL method using the RDKit☆54Updated 6 years ago
- ☆27Updated 3 years ago
- Example scripts using the CSD Python API☆60Updated last week
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago