FlorianSong / BagPype
Official repository for BagPype - Biomolecular atomistic graph construction software in Python for proteins etc
☆18Updated last year
Alternatives and similar repositories for BagPype
Users that are interested in BagPype are comparing it to the libraries listed below
Sorting:
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆16Updated last year
- Molecular Set Representation Learning☆48Updated 6 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Mordred port in cpp☆49Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- ☆33Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆40Updated last year
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆45Updated 4 years ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- ☆23Updated 11 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆38Updated 11 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆31Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆64Updated 3 weeks ago
- A python module to plot secondary structure schemes☆25Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆49Updated this week
- Machine learning accelerated docking screens☆53Updated 3 months ago
- Molecular docking with Alchemical Interaction Grids☆28Updated last week