dkoes / rdkit-scripts
A collection of cheminformatics scripts that use rdkit
☆63Updated 2 years ago
Alternatives and similar repositories for rdkit-scripts:
Users that are interested in rdkit-scripts are comparing it to the libraries listed below
- ☆45Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆56Updated 2 years ago
- ☆85Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- ☆73Updated last year
- Thompson Sampling☆66Updated 3 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 10 months ago
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- K-means clustering☆22Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- ☆64Updated 4 years ago
- ☆84Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- Kinase-focused fragment library☆64Updated last month
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- rdkit scripts making life easier☆67Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- ☆56Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 2 months ago
- Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.☆33Updated 3 weeks ago
- ☆19Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆47Updated 3 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 3 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago