Masker-Li / ChemSelMLLinks
A trivial demo of chemical regioselectivity prediction via machine learning
☆12Updated last year
Alternatives and similar repositories for ChemSelML
Users that are interested in ChemSelML are comparing it to the libraries listed below
Sorting:
- byteff source code☆74Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- Accelerating Bayesian reaction optimization with limited data☆10Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆22Updated 3 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- ai_in_chemistry_workshop☆77Updated 11 months ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated 2 weeks ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- Python program for modelling and simulating polymers.☆39Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆78Updated 2 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆46Updated 2 weeks ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Diffusion model for transition state prediction☆40Updated last year
- ☆147Updated 11 months ago
- Application for detecting functional groups of a molecules.☆12Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- Δ-QML for medicinal chemistry☆103Updated 3 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- The official repository of Uni-pKa☆68Updated 5 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- High level API for using machine learning models in OpenMM simulations☆123Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆59Updated 2 years ago
- ☆31Updated last month
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 months ago
- An object-aware diffusion model for generating chemical reactions☆137Updated last year