Mishima-syk / psikitLinks
psi4+RDKit
☆101Updated 3 weeks ago
Alternatives and similar repositories for psikit
Users that are interested in psikit are comparing it to the libraries listed below
Sorting:
- Enable cheminformatics and quantum chemistry☆74Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated 3 weeks ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- ☆65Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated 3 weeks ago
- The Chemical Data Processing Toolkit☆90Updated this week
- ☆54Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆66Updated 6 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆95Updated last month
- Trusted force field files for gromacs☆50Updated 7 months ago
- Workshop teaching QMMM using Amber☆63Updated 2 years ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- Structure-informed machine learning for kinase modeling☆54Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆69Updated last year
- Martini 3 small-molecule database☆60Updated 9 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- ☆80Updated 9 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago