duerrsimon / substrate-scope-plotLinks
☆55Updated 5 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:
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆77Updated 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☆94Updated 2 weeks ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated 2 weeks ago
- Kinase-focused fragment library☆67Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- ☆65Updated 4 years ago
- The Chemical Data Processing Toolkit☆102Updated last week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆89Updated 3 weeks ago
- ☆47Updated 5 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆76Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆89Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Mordred port in cpp☆50Updated 8 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week
- psi4+RDKit☆104Updated 6 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆91Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last week