snu-micc / MechFinderLinks
Finding organic reaction mechanism with reaction and mechanistic templates
☆26Updated 4 months ago
Alternatives and similar repositories for MechFinder
Users that are interested in MechFinder are comparing it to the libraries listed below
Sorting:
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- ☆35Updated 5 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆42Updated 5 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated last month
- Building-block and reaction-aware SAScore☆15Updated 6 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆56Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- ☆55Updated 2 months ago
- Diffusion-based molecule conformer generation☆41Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated this week
- ☆60Updated last year
- ☆51Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆86Updated last year
- ☆35Updated last year
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- ☆22Updated 2 years ago
- Mordred port in cpp☆50Updated 6 months ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 2 months ago
- ☆54Updated 6 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- The official repository of Uni-pKa☆72Updated 5 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Converts clipboard content to smiles and much more☆62Updated last year
- ☆28Updated 2 years ago