pnnl / isicleLinks
In silico chemical library engine for high-accuracy chemical property prediction
☆60Updated 3 months ago
Alternatives and similar repositories for isicle
Users that are interested in isicle are comparing it to the libraries listed below
Sorting:
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆106Updated last month
- ☆91Updated 3 years ago
- ☆55Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated last week
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 9 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- ☆76Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated last month
- LillyMol Public Code☆110Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated 2 weeks ago
- An application for configuring and running simulations with OpenMM☆72Updated last month
- The official repository of Uni-pKa☆66Updated 4 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆79Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated last week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month