lab-cosmo / glosimLinks
A Python package to compute similarities between molecules and structures
☆32Updated 5 years ago
Alternatives and similar repositories for glosim
Users that are interested in glosim are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated last week
- Nudged-Elastic Band implementation in python☆25Updated 9 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Encoding chemistry to interpret crystallographic data☆28Updated last week
- code for single-ended and double-ended molecular GSM☆65Updated last week
- tmQM dataset files☆64Updated 10 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Updated 3 weeks ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- fast functionalisation of molecules☆39Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last month
- Python library for adaptive QM/MM methods☆28Updated 6 years ago
- ☆15Updated 3 years ago
- ☆23Updated 6 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Molecular simulation toolkit☆19Updated 4 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 3 weeks ago
- ☆62Updated 7 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- ☆36Updated 3 months ago