Mishima-syk / psikitLinks
psi4+RDKit
☆104Updated 8 months ago
Alternatives and similar repositories for psikit
Users that are interested in psikit are comparing it to the libraries listed below
Sorting:
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆73Updated this week
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- ☆61Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- 📐 Symmetry-corrected RMSD in Python☆109Updated 3 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- ☆65Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years 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…☆55Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- An application for configuring and running simulations with OpenMM☆76Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- ☆77Updated 2 years ago
- Experimental and calculated small molecule hydration free energies☆130Updated 3 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- LillyMol Public Code☆129Updated 4 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- The Chemical Data Processing Toolkit☆107Updated this week