BiomedSciAI / r-BRICSLinks
Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks ring structures and carbon chains
☆10Updated 3 months ago
Alternatives and similar repositories for r-BRICS
Users that are interested in r-BRICS are comparing it to the libraries listed below
Sorting:
- ☆12Updated last year
- ☆14Updated 3 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ☆15Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆16Updated 3 weeks ago
- ☆18Updated 6 months ago
- ☆14Updated 2 years ago
- 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
- ☆14Updated 8 months ago
- ☆15Updated 3 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 2 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- ☆20Updated 2 years ago
- ☆13Updated 3 years ago
- ☆17Updated last month
- ☆26Updated 2 years ago
- ☆25Updated 11 months ago
- ☆26Updated 2 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- ☆9Updated 10 months ago
- ☆24Updated 2 years ago
- ☆17Updated 2 years ago
- ☆23Updated 10 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆19Updated last month
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- ☆12Updated 4 years ago