jairesdesousa / guidemolLinks
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
☆12Updated last year
Alternatives and similar repositories for guidemol
Users that are interested in guidemol are comparing it to the libraries listed below
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Contributed and additional nodes for maize☆15Updated 3 months ago
- ☆34Updated last year
- ☆19Updated 8 months ago
- ☆14Updated 3 years ago
- ☆15Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆21Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last month
- ☆28Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- ☆23Updated last year
- ☆9Updated 3 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 4 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆27Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- ☆19Updated 6 years ago