☆17Mar 14, 2025Updated last year
Alternatives and similar repositories for solvmate
Users that are interested in solvmate are comparing it to the libraries listed below
Sorting:
- ☆97Feb 13, 2026Updated last month
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- ☆14Oct 16, 2022Updated 3 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 7 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆20Nov 8, 2022Updated 3 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆28Nov 5, 2025Updated 4 months ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆84Nov 13, 2025Updated 4 months ago
- ☆12Jun 11, 2025Updated 9 months ago
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Quantifying Pairwise Chemical Similarity for Polymers☆15Jan 23, 2024Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 12 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆30Apr 9, 2025Updated 11 months ago
- ☆21Mar 14, 2023Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆27Aug 18, 2020Updated 5 years ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆43Feb 24, 2026Updated 3 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Pairwise Difference Learning (PDL) is a meta-learning framework that leverages pairwise differences to transform multiclass problems into…☆22Aug 27, 2025Updated 6 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆73Updated this week
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- ☆27Mar 31, 2023Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Sep 10, 2025Updated 6 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆70Dec 8, 2023Updated 2 years ago
- ☆15Jun 18, 2024Updated last year
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated last year
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 8 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Language-interfaced fine-tuning for chemistry☆45Nov 30, 2023Updated 2 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆16Feb 12, 2026Updated last month
- Applying Machine Learning methodologies in search of novel MOF's and battery materials.☆13May 31, 2023Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 5 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- Functional Geometry in Prolog☆18May 17, 2020Updated 5 years ago