An example Jupyter Notebook for calculating partial charges using Psi4
☆12Dec 5, 2021Updated 4 years ago
Alternatives and similar repositories for CalculatePartialChargesWithPsi4
Users that are interested in CalculatePartialChargesWithPsi4 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jul 5, 2022Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- ☆65Jul 25, 2025Updated 11 months ago
- TUPÃ: Electric field analyses for molecular simulations☆25Jun 12, 2026Updated last month
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆15Nov 12, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Jun 4, 2025Updated last year
- Sample selection using Kennard-Stone algorighm☆11Jul 15, 2019Updated 7 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- Tools for molecular Docking☆28Jul 24, 2025Updated 11 months ago
- psi4+RDKit☆108May 13, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆60Mar 27, 2024Updated 2 years ago
- ☆15Dec 10, 2018Updated 7 years ago
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- Original implementation of Calibrated Boosting-Forest☆18Nov 21, 2017Updated 8 years ago
- Deploying synthetic coevolution and machine learning to engineer protein-protein interactions☆17Jul 30, 2023Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 3 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- ☆13May 24, 2026Updated last month
- pKa estimates for proteins using an ensemble approach☆31Jun 26, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Shortcode to embed proteins and trajectories with Mol*☆53May 6, 2024Updated 2 years ago
- ☆15Oct 9, 2025Updated 9 months ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- ☆19Jul 14, 2022Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 5 months ago