coleygroup / pyscreener
pythonic interface to virtual screening software
☆86Updated last year
Alternatives and similar repositories for pyscreener:
Users that are interested in pyscreener are comparing it to the libraries listed below
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- ☆56Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆77Updated last year
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- AI-powered Virtual Screening☆81Updated last year
- Kinase-focused fragment library☆65Updated 2 months ago
- ☆78Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆117Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆73Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- ☆71Updated 2 years ago
- The official repository of Uni-pKa☆54Updated 3 weeks ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 2 weeks ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆30Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- Thompson Sampling☆66Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 2 months ago
- ☆45Updated 4 years ago
- ☆85Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- ☆68Updated 9 months ago
- Mordred port in cpp☆48Updated 2 months ago