greglandrum / rdkit-blog-fastpages
☆19Updated 2 years ago
Alternatives and similar repositories for rdkit-blog-fastpages
Users that are interested in rdkit-blog-fastpages are comparing it to the libraries listed below
Sorting:
- ☆73Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Kinase-focused fragment library☆65Updated 3 months ago
- ☆23Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated this week
- Thompson Sampling☆66Updated this week
- K-means clustering☆22Updated 3 years ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- rdkit scripts making life easier☆69Updated last month
- The graph-convolutional neural network for pka prediction☆78Updated last year
- BitBIRCH clustering algorithm☆70Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆47Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆83Updated 3 years ago
- ☆65Updated 4 years ago
- Tools to train synthesis prediction models☆23Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆62Updated last year
- ☆45Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- ☆39Updated 9 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆28Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago