patonlab / Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
☆21Updated 4 years ago
Alternatives and similar repositories for Sterimol:
Users that are interested in Sterimol are comparing it to the libraries listed below
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- tmQM dataset files☆52Updated 2 weeks ago
- Example scripts using the CSD Python API☆71Updated last week
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- mordred web interface☆13Updated 2 years ago
- Martini 3 small-molecule database☆58Updated 7 months ago
- ☆73Updated last year
- ☆64Updated last year
- ☆62Updated 3 months ago
- ☆15Updated 3 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated 2 weeks ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆31Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 8 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year