dahvida / NP_FingerprintsLinks
Scripts to calculate fingerprints and simiilarity matrices for natural product databases.
☆20Updated last year
Alternatives and similar repositories for NP_Fingerprints
Users that are interested in NP_Fingerprints are comparing it to the libraries listed below
Sorting:
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆78Updated this week
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Community-Maintained Version of mordred☆81Updated this week
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- ☆55Updated 2 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 3 weeks ago
- Mordred port in cpp☆49Updated 5 months ago
- ☆24Updated 2 years ago
- Create molecular hashes☆27Updated 6 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Structure-informed machine learning for kinase modeling☆56Updated this week
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated last month
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆35Updated this week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- ☆34Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILES☆28Updated 6 months ago
- ☆37Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 4 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆18Updated 10 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year