iktos / generation-under-synthetic-constraintLinks
☆19Updated 8 months ago
Alternatives and similar repositories for generation-under-synthetic-constraint
Users that are interested in generation-under-synthetic-constraint are comparing it to the libraries listed below
Sorting:
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 6 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆45Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆34Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆12Updated last year
- ☆14Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Contributed and additional nodes for maize☆15Updated 3 months ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆23Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆18Updated 2 weeks ago
- ☆23Updated 4 years ago
- ☆25Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Synthetic Bayesian Classification☆44Updated 4 years ago