XinhaoLi74 / MolPMoFiTLinks
☆46Updated 2 years ago
Alternatives and similar repositories for MolPMoFiT
Users that are interested in MolPMoFiT are comparing it to the libraries listed below
Sorting:
- Python for chemoinformatics☆51Updated 6 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Practical Cheminformatics Blog Posts☆64Updated last week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- ☆56Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- ☆38Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆76Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆28Updated last year
- ☆31Updated 5 years ago
- ☆92Updated 4 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆28Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 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
- ☆28Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆78Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- ☆64Updated 4 years ago