compsciencelab / PromptSMILESLinks
Scaffold decoration and fragment linking with chemical language models and RL
☆26Updated 9 months ago
Alternatives and similar repositories for PromptSMILES
Users that are interested in PromptSMILES are comparing it to the libraries listed below
Sorting:
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- ML-guided visual inspection for molecular docking☆21Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆11Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- ☆28Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- 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
- ☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆22Updated 2 years ago
- ☆22Updated last year
- ☆13Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆12Updated last year
- ☆35Updated last year
- ☆26Updated 11 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated last month
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- ☆53Updated 8 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago