emmaking-smith / HiTEA
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 9 months ago
- 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 last week
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- Mordred port in cpp☆49Updated 2 months ago
- ☆13Updated last year
- ☆23Updated 7 months ago
- ☆12Updated 2 weeks ago
- A package for all physics based/related models☆49Updated 8 months ago
- ☆51Updated 2 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Molecular Library Toolbox☆58Updated last month
- ☆16Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- MDANCE is a flexible n-ary clustering package for all applications.☆56Updated last week
- GraphRXN☆28Updated last year
- ☆73Updated last year
- BitBIRCH clustering algorithm☆70Updated last month
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆24Updated this week
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆52Updated 4 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆47Updated 3 weeks ago
- rule-based virtual polymer library generator☆36Updated last week
- ☆34Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 8 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 6 months ago
- ☆27Updated 11 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago