☆11Oct 10, 2024Updated last year
Alternatives and similar repositories for pKalculator
Users that are interested in pKalculator are comparing it to the libraries listed below
Sorting:
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- fastsolv python package, website, and paper code☆40Aug 27, 2025Updated 6 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- ☆13May 15, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- ☆16Sep 30, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 2 years ago
- ☆18Nov 16, 2020Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 4 months ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆62Jun 30, 2025Updated 8 months ago
- ☆27Feb 27, 2026Updated last week
- Automated analysis of LCMS data for high throughput chemistry experiments☆23Dec 15, 2025Updated 2 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆28Feb 26, 2026Updated last week
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- SciBot is a simple demo of building a domain-specific chatbot for science.☆31Sep 3, 2024Updated last year
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- Open-source online virtual screening tools for large databases☆35Dec 20, 2025Updated 2 months ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 9 months ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆28Nov 6, 2022Updated 3 years ago
- volume calculation and segmentation☆36May 20, 2024Updated last year
- Mindless molecule generator in a Python package.☆40Jan 22, 2026Updated last month
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago