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
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆56Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆85Updated last week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆89Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆85Updated last year
- Kinase-focused fragment library☆65Updated last week
- ☆75Updated 2 years ago
- pythonic interface to virtual screening software☆89Updated last week
- Ligand bioactivity prediction☆58Updated last year
- ☆105Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆107Updated 4 months ago
- Retrosynthesis planner☆59Updated 4 years ago
- ☆65Updated 5 years ago
- Thompson Sampling☆74Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆42Updated 3 years ago
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Benchmark set for relative free energy calculations.☆113Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- 3D molecular fingerprints☆133Updated 7 months ago
- ☆55Updated last year