duerrsimon / substrate-scope-plotLinks
☆55Updated 6 months ago
Alternatives and similar repositories for substrate-scope-plot
Users that are interested in substrate-scope-plot are comparing it to the libraries listed below
Sorting:
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆77Updated 2 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated last month
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- ☆91Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆91Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 3 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- The Chemical Data Processing Toolkit☆103Updated this week
- Structure-informed machine learning for kinase modeling☆58Updated this week
- ☆65Updated 4 months ago
- ☆47Updated 5 years ago
- psi4+RDKit☆104Updated 6 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- ☆65Updated 4 years ago
- Mordred port in cpp☆50Updated 9 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Thompson Sampling☆78Updated 7 months ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Alchemical mutation scoring map☆39Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago