andersx / auto-tsLinks
Template-directed automatic generation of transition state structures.
☆11Updated 8 years ago
Alternatives and similar repositories for auto-ts
Users that are interested in auto-ts are comparing it to the libraries listed below
Sorting:
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- ☆20Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- ☆14Updated 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- References, presentations and other resources☆15Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Computational Chemistry Input Generator☆48Updated 8 months ago
- Utilities for working with the RDKit☆20Updated 8 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 10 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Automated tools for submitting molecules to QCFractal☆27Updated 2 weeks ago
- A stripped-down set of just antechamber, sqm, and tleap.☆32Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆24Updated 7 months ago
- Computational Chemistry☆22Updated 3 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 months ago
- ☆11Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago