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☆28Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- tmQM dataset files☆50Updated 6 months ago
- Example scripts using the CSD Python API☆68Updated last month
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 3 weeks ago
- ☆15Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆39Updated 5 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated 2 weeks ago
- mordred web interface☆13Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 7 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆64Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 8 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- AIMNet-NSE model☆42Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- ☆61Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 10 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Automatic MARTINI parametrization of small organic molecules☆65Updated 3 months ago
- ☆73Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆33Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆65Updated last year
- MLP training for molecular systems☆42Updated this week
- Materials from the 2023 RDKit UGM☆34Updated last year
- Martini 3 small-molecule database☆57Updated 6 months ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago