Masker-Li / ChemSelML
A trivial demo of chemical regioselectivity prediction via machine learning
☆12Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for ChemSelML
- ☆36Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Diffusion model for transition state prediction☆30Updated 11 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 years ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- The official repository of Uni-pKa☆35Updated 3 months ago
- AIMNet-NSE model☆42Updated 11 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- ☆93Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆27Updated 2 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆58Updated 3 weeks ago
- A package for all physics based/related models☆42Updated 2 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆14Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- Example scripts using the CSD Python API☆60Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- ☆44Updated 2 months ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆21Updated 4 months ago
- Simple User-Friendly Reaction Format☆14Updated last month
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 4 months ago
- ☆28Updated 3 months ago
- Basic sanity checks for MOFs.☆22Updated last year
- Library for processing molecules and reactions in python way☆36Updated last week
- a curated list of resources for everyone interested in learning about digital chemistry☆19Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆60Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago