XinhaoLi74 / MolPMoFiTLinks
☆45Updated 3 years ago
Alternatives and similar repositories for MolPMoFiT
Users that are interested in MolPMoFiT are comparing it to the libraries listed below
Sorting:
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 7 years ago
- ☆32Updated 6 years ago
- ☆29Updated 2 years ago
- ☆31Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆96Updated 2 months ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- ☆38Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Practical Cheminformatics Blog Posts☆67Updated last week
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆77Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆31Updated 2 years ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- Kinase-focused fragment library☆67Updated this week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago