TieuLongPhan / SynKitLinks
Toolkit for synthesis planning
☆24Updated last month
Alternatives and similar repositories for SynKit
Users that are interested in SynKit are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- ☆26Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆12Updated 4 years ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Updated 5 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆22Updated 9 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 weeks ago
- ☆21Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last week
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 11 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- ☆16Updated last year
- ☆17Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ☆11Updated last year
- ☆21Updated 10 months ago
- ☆27Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 11 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago