Python script to lookup pKa values
β26Aug 6, 2026Updated 3 months ago
Alternatives and similar repositories for pka_lookup
Users that are interested in pka_lookup are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Shaded π quantile plotsβ12Apr 14, 2022Updated 4 years ago
- β14Oct 16, 2022Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.β16Jan 10, 2025Updated last year
- Computes apparent pKa values from QM datβ10May 13, 2017Updated 9 years ago
- Sequence-based protein solubility predictorβ11Apr 1, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Data repository for pkasolverβ13Mar 28, 2022Updated 4 years ago
- β78Aug 3, 2023Updated 3 years ago
- Molecular fragments and inorganic ligands for rapidly building structuresβ11Oct 24, 2026Updated 2 weeks ago
- A web based application predicts water solubility of any given chemical compound known or unknownβ14Jul 4, 2021Updated 5 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).β10Nov 11, 2024Updated last year
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ15Aug 28, 2023Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILESβ31Jan 14, 2025Updated last year
- BARTSmiles, generative masked language model for molecular representationsβ35Jan 9, 2024Updated 2 years ago
- β52Oct 8, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- β11Jan 5, 2022Updated 4 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"β25Nov 8, 2022Updated 3 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar struβ¦β30Sep 28, 2026Updated last month
- Make a bunch of moleculesβ98Nov 22, 2024Updated last year
- Find safety data sheet (SDS) for chemicals using their CAS numbersβ55Updated this week
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubilityβ41Jul 6, 2021Updated 5 years ago
- Twitter retrosynthesis botβ13Jul 10, 2022Updated 4 years ago
- A peptide string building for expanding chemical dataset combinations.β12Dec 8, 2024Updated last year
- Automated analysis of LCMS data for high throughput chemistry experimentsβ30Aug 4, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codesβ35Oct 15, 2020Updated 6 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.β44Sep 13, 2018Updated 8 years ago
- Python toolkit for pre- and post-processing of FMO calculationsβ16Oct 4, 2026Updated last month
- DOI/arXiv β BibTeX command line utilityβ10Oct 28, 2026Updated last week
- β11Mar 28, 2026Updated 7 months ago
- Converts clipboard content to smiles and much moreβ65Jun 6, 2024Updated 2 years ago
- Code available for the quantitative pharmacophoresβ13Sep 7, 2022Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/β19Nov 9, 2022Updated 3 years ago
- A simple utility for Chemists that integrates with Windows Explorer and provides Thumbnail, Preview, Search and other useful features forβ¦β12May 1, 2015Updated 11 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Another Molecular String Representationβ11Oct 22, 2026Updated 2 weeks ago
- nlmixr2 estimation routinesβ15Updated this week
- Accurate prediction of protein pKa with representation learningβ47Feb 15, 2025Updated last year
- β32Nov 15, 2022Updated 3 years ago
- Interactive molecule viewer for 2D structuresβ258Dec 27, 2025Updated 10 months ago
- Metabolomics And Dereplication By Two-dimensional Experiments - MADByTE NMR Metabolomics Platformβ13Jul 23, 2025Updated last year
- β15Sep 26, 2024Updated 2 years ago