andersle / chemometricsLinks
Binder repo for chemometrics exercises
☆12Updated last week
Alternatives and similar repositories for chemometrics
Users that are interested in chemometrics are comparing it to the libraries listed below
Sorting:
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆11Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- The pDynamo molecular modeling and simulation program☆44Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 9 months ago
- ☆55Updated 8 months ago
- ☆25Updated 4 years ago
- User Guide for MDAnalysis☆29Updated this week
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Martini 3 small molecule database☆70Updated 4 months ago
- ☆65Updated 6 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- psi4+RDKit☆105Updated 8 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated last week
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆138Updated 3 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆33Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- Main repository for METAGUI3☆20Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 4 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Updated 4 years ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆76Updated last year
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆19Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year