OptiMaL-PSE-Lab / EvalRetro
A repository for evaluating single-step retrosynthesis algorithms
☆17Updated 9 months ago
Alternatives and similar repositories for EvalRetro
Users that are interested in EvalRetro are comparing it to the libraries listed below
Sorting:
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 8 months ago
- ☆12Updated 2 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 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
- Twitter retrosynthesis bot☆12Updated 2 years ago
- Mordred port in cpp☆49Updated 2 months ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆20Updated 2 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Updated last year
- ☆16Updated 4 years ago
- rule-based virtual polymer library generator☆36Updated last week
- ☆51Updated 2 weeks ago
- ☆13Updated last year
- ☆18Updated 9 months ago
- ☆24Updated this week
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 8 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Entropy from PDB conformational ensembles☆7Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆52Updated 4 months ago
- ☆29Updated 9 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 7 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 5 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated 3 weeks ago