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
- The graph-convolutional neural network for pka prediction☆75Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆70Updated 2 years ago
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Thompson Sampling☆65Updated 2 months ago
- ☆56Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 2 weeks ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 2 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- Kinase-focused fragment library☆64Updated last month
- ☆73Updated last year
- ☆45Updated 4 years ago
- rdkit scripts making life easier☆67Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 2 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆60Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆74Updated 7 months ago
- Machine learning accelerated docking screens☆38Updated 2 months ago
- ☆85Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆47Updated 3 years ago
- AI-powered Virtual Screening☆82Updated last year
- BitBIRCH clustering algorithm☆48Updated last week
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆79Updated 4 years ago
- ☆56Updated last year