delton137 / mmltoolkitLinks
Molecular machine learning toolkit
☆28Updated 3 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☆29Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- ☆76Updated 2 years ago
- K-means clustering☆22Updated 3 years ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- ☆27Updated 3 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- ☆17Updated 4 years ago
- Ligand bioactivity prediction☆58Updated last year
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- AIMNet-NSE model☆45Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆36Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆43Updated 5 years ago
- ☆34Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energe…☆21Updated 4 years ago