pythonpanda / coulomb_matrix
A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.
☆23Updated 8 years ago
Alternatives and similar repositories for coulomb_matrix:
Users that are interested in coulomb_matrix are comparing it to the libraries listed below
- A library to interface molecules and machine learning.☆64Updated 5 years ago
- Statistical models to predict new materials☆14Updated last year
- ☆18Updated 2 weeks ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆31Updated 2 years ago
- ☆44Updated 5 months ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 2 years ago
- Materials Design by Monte Carlo Tree Search☆34Updated 3 years ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated last month
- Inorganic Reaction Prediction☆12Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- An open-source effort towards accessible polymer data☆32Updated 4 years ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆15Updated 4 months ago
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆26Updated 6 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- A package for density functional approximation using machine learning.☆24Updated 4 years ago