Mishima-syk / psikitLinks
psi4+RDKit
☆101Updated last month
Alternatives and similar repositories for psikit
Users that are interested in psikit are comparing it to the libraries listed below
Sorting:
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated 2 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- ☆54Updated 2 years ago
- ☆65Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated this week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- Workshop teaching QMMM using Amber☆63Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 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…☆53Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆75Updated last year
- The official repository of Uni-pKa☆62Updated 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- Benchmark set for relative free energy calculations.☆107Updated last year
- Δ-QML for medicinal chemistry☆102Updated last month
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Kinase-focused fragment library☆65Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆70Updated 2 years ago
- ☆80Updated 10 months ago