swansonk14 / chemfuncLinks
Useful functions for working with small molecules
β53Updated 6 months ago
Alternatives and similar repositories for chemfunc
Users that are interested in chemfunc are comparing it to the libraries listed below
Sorting:
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ66Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring functionβ40Updated last year
- pythonic interface to virtual screening softwareβ88Updated 2 years ago
- Recursion's molecular foundation modelβ51Updated last month
- β90Updated 2 years ago
- β23Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.β47Updated 5 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attentionβ51Updated 3 weeks ago
- Practical Cheminformatics Blog Postsβ64Updated 2 weeks ago
- RXN for biochemical reactionsβ69Updated 2 years ago
- Python for chemoinformaticsβ51Updated 6 years ago
- β30Updated 2 years ago
- Machine learning accelerated docking screensβ56Updated 5 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small moleculesβ55Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparisonβ34Updated last year
- Reaction SMILES-AA mapping via language modellingβ29Updated 10 months ago
- Molecular vectorization and batch generationβ50Updated 4 years ago
- Chemical representation learning paper in Digital Discoveryβ60Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"β26Updated 2 years ago
- Downloads USPTO patents and finds molecules related to keyword queriesβ64Updated last year
- β74Updated 2 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.β65Updated 3 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.β49Updated 4 years ago
- The graph-convolutional neural network for pka predictionβ79Updated last year
- Improving proteinβligand docking and screening accuracies by incorporating a scoring function correction termβ28Updated 7 months ago
- β28Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand designβ29Updated last year
- LABODOCK: A Colab-Based Molecular Docking Toolsβ47Updated 5 months ago
- β32Updated 2 weeks ago
- CheMeleon Descriptor-based Foundation Modelβ61Updated last week