delton137 / mmltoolkitLinks
Molecular machine learning toolkit
☆28Updated 4 years ago
Alternatives and similar repositories for mmltoolkit
Users that are interested in mmltoolkit are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- ☆27Updated 4 years ago
- ☆77Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Predicting reaction performance using machine learning☆59Updated 5 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- ☆17Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- ☆27Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- K-means clustering☆22Updated 4 years ago
- The official repository of Uni-pKa☆89Updated 9 months ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆35Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆47Updated 5 years ago
- ☆28Updated 7 months ago