☆10May 6, 2021Updated 4 years ago
Alternatives and similar repositories for SolCuration
Users that are interested in SolCuration are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- Code to build the Target Central Resource Database (TCRD).☆11Jul 20, 2021Updated 4 years ago
- Tencent Distribution of TVM☆16Apr 7, 2023Updated 2 years ago
- ☆20Jul 22, 2022Updated 3 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- This repository contains the implementation of Concept Activation Regions, a new framework to explain deep neural networks with human con…☆16Oct 7, 2022Updated 3 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Feb 16, 2023Updated 3 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 3 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Repository backing the MPI Forum's website☆26Mar 5, 2026Updated 2 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆59Mar 17, 2026Updated last week
- ☆19Mar 28, 2019Updated 6 years ago
- ☆13Nov 26, 2024Updated last year
- Convert SRT file to Audacity supported Label.☆11Sep 4, 2020Updated 5 years ago
- ☆51Feb 2, 2026Updated last month
- These are the famous Uppsala Software Factory programs, rescued into GitHub.☆10Nov 3, 2022Updated 3 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Apr 22, 2019Updated 6 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 6 months ago
- ☆12Aug 15, 2023Updated 2 years ago
- ☆19Feb 13, 2026Updated last month
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Molecular machine learning toolkit☆28Sep 24, 2021Updated 4 years ago
- ☆27Aug 25, 2023Updated 2 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago