tommason14 / autochemLinks
Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.
☆24Updated 8 months ago
Alternatives and similar repositories for autochem
Users that are interested in autochem are comparing it to the libraries listed below
Sorting:
- GAMESS wrapper for Python☆46Updated last month
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- ☆21Updated 2 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- FragIt main repository☆26Updated 8 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆16Updated 4 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 8 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆38Updated 2 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆30Updated last month
- A lightweight script to make vector images of molecules☆14Updated 2 months ago
- ☆28Updated 3 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago