jeffrichardchemistry / pySiRCLinks
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
☆13Updated 4 years ago
Alternatives and similar repositories for pySiRC
Users that are interested in pySiRC are comparing it to the libraries listed below
Sorting:
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
 - Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
 - This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆13Updated 2 years ago
 - ☆21Updated 2 years ago
 - This repository includes pKa data digitized and curated from reference books published by IUPAC.☆73Updated 5 months ago
 - Graph-based machine learning for chemical property prediction☆32Updated 8 months ago
 - ☆12Updated 7 years ago
 - Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
 - BigSMILES☆10Updated last year
 - Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated last month
 - Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 3 months ago
 - AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.☆27Updated 5 years ago
 - Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 6 months ago
 - Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 8 months ago
 - A Benchmark Implementation of COSMO-SAC☆70Updated 4 months ago
 - Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
 - Solv@TUM - The Solvation Free Energy Database☆13Updated last year
 - GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
 - PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
 - ☆16Updated 5 months ago
 - ☆34Updated 3 months ago
 - MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
 - ☆87Updated last week
 - Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago