maclandrol / smexplainer
Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
☆12Updated 3 years ago
Alternatives and similar repositories for smexplainer:
Users that are interested in smexplainer are comparing it to the libraries listed below
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 3 years ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Utilities for interacting with PubChem☆18Updated 9 years ago
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆13Updated last month
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 10 months ago
- ☆16Updated 5 years ago
- Script to facilitate the making of horizontal scripts☆15Updated 7 months ago
- Virtual screening and cheminformatics utilities☆14Updated 8 years ago
- AstraZeneca add-ons to Orange.☆22Updated 4 years ago
- ☆14Updated 2 years ago
- faster docking☆19Updated 3 years ago
- ☆25Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated last month
- ☆11Updated 6 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆10Updated 11 months ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆11Updated 8 years ago
- A validating SMILES parser, with support for incomplete SMILES☆26Updated this week
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- Code available for the quantitative pharmacophores☆11Updated 2 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆9Updated 5 years ago
- ☆10Updated last year
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- Web cards/apps describing peptides☆25Updated last year
- RCSB Python Database Utility Classes☆11Updated this week
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆17Updated 2 months ago