VHchavez / molyLinks
Molecular Visualization powered by Plotly
☆18Updated 3 years ago
Alternatives and similar repositories for moly
Users that are interested in moly are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆21Updated 8 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- fast functionalisation of molecules☆37Updated 4 years ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 3 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 6 months ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 10 months ago
- Make better chemistry documentation!☆15Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- ☆61Updated 5 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Flexible storage of chemical topology for molecular simulation☆67Updated this week
- ☆21Updated 3 years ago
- ☆27Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 6 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆33Updated last week
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year