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☆51Updated 6 years ago
- Conformer Multi-Instance Machine Learning☆59Updated last week
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆108Updated 4 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆93Updated 6 months ago
- ☆38Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆31Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆58Updated 2 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- ☆76Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Kinase-focused fragment library☆66Updated this week
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- ☆28Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆47Updated 4 years ago
- pythonic interface to virtual screening software☆90Updated last month
- This is a machine-learning based protein-ligand scoring function.☆52Updated 4 years ago
- ☆30Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Practical Cheminformatics Blog Posts☆66Updated last week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago