emmaking-smith / HiTEALinks
The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experimentation Data" (King-Smith et al.).
☆12Updated last year
Alternatives and similar repositories for HiTEA
Users that are interested in HiTEA are comparing it to the libraries listed below
Sorting:
- A repository for evaluating single-step retrosynthesis algorithms☆17Updated last year
- Mordred port in cpp☆50Updated 5 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated 2 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- ☆13Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- Converts clipboard content to smiles and much more☆61Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 7 months ago
- A python package for chemical space visualization.☆145Updated 7 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Example scripts using the CSD Python API☆75Updated 3 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- A Python package for calculating molecular features☆178Updated 3 months ago
- ☆55Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 10 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Draw molecules with plotly!☆48Updated 4 months ago
- ☆32Updated last year
- BitBIRCH clustering algorithm☆90Updated this week
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated 3 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆104Updated this week
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 weeks ago
- Schema for the Open Reaction Database☆104Updated last month
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago