delton137 / mmltoolkit
Molecular machine learning toolkit
☆25Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for mmltoolkit
- ☆71Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆27Updated 2 years ago
- ☆27Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆14Updated 3 years ago
- mordred web interface☆13Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- ☆17Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 6 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- A Python toolbox to work with molecular similarity☆32Updated 2 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆49Updated this week
- K-means clustering☆21Updated 3 years ago
- ☆33Updated 8 months ago
- ☆12Updated 2 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆20Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 10 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 3 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 8 months ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- AIMNet-NSE model☆42Updated 10 months ago