zinph / Cheminformatics
All the handy little scripts for cheminformatics related projects
☆32Updated last year
Alternatives and similar repositories for Cheminformatics:
Users that are interested in Cheminformatics are comparing it to the libraries listed below
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- ☆23Updated 2 years ago
- ☆56Updated 10 months ago
- ☆47Updated last year
- ☆56Updated last year
- An integrated negative design python library for desirable HTS/VS database design☆44Updated last year
- ☆72Updated last year
- The graph-convolutional neural network for pka prediction☆70Updated last year
- ☆17Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated last year
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- ☆19Updated last year
- ☆18Updated last year
- ☆53Updated last year
- ☆42Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆28Updated last year
- ☆25Updated 9 months ago
- ☆14Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 5 months ago
- ☆17Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- MGA☆42Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆59Updated last year
- Code for training machine learning model for reaction condition prediction☆38Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆27Updated 9 months ago
- 3D_Molecular_Generation☆80Updated last month