playmolecule / ligdreamLinks
Novel molecules from a reference shape!
☆83Updated last year
Alternatives and similar repositories for ligdream
Users that are interested in ligdream are comparing it to the libraries listed below
Sorting:
- ☆128Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆76Updated 2 years ago
- ☆56Updated 2 years ago
- ☆65Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆74Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Kinase-focused fragment library☆65Updated last month
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆84Updated 2 weeks ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Updated 6 years ago
- 3D molecular fingerprints☆132Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆105Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- ☆46Updated 4 years ago
- Benchmark set for relative free energy calculations.☆112Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- ☆42Updated 3 years ago
- ☆25Updated 5 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 10 months ago