AutoGraph: autonomous graph based clustering of metabolite conformations
☆12Mar 25, 2022Updated 4 years ago
Alternatives and similar repositories for AutoGraph
Users that are interested in AutoGraph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆28Mar 15, 2026Updated last week
- OCEAN - Optimized Cross rEActivity estimatioN☆12Apr 29, 2020Updated 5 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆17May 11, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55May 3, 2024Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 7 months ago
- ⚗️ An all-in-one solution for chemical property retrieval from PubChem.☆29Dec 19, 2025Updated 3 months ago
- ☆14Mar 7, 2024Updated 2 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Jun 19, 2023Updated 2 years ago
- ☆13Nov 29, 2024Updated last year
- ☆14Jun 4, 2021Updated 4 years ago
- RDKit wrapper☆50Apr 9, 2024Updated last year
- ☆10Nov 17, 2020Updated 5 years ago
- A collection of IPython Notebooks on chemoinformatics☆13Mar 29, 2016Updated 9 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆34Jan 6, 2026Updated 2 months ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 6 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Surrogate-based black-box optimization method for molecular properties☆13Oct 22, 2022Updated 3 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last month
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- ☆12Jun 14, 2022Updated 3 years ago
- ☆13Nov 10, 2022Updated 3 years ago
- ☆10Mar 2, 2021Updated 5 years ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Apr 19, 2021Updated 4 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago