PatWalters / rd_filtersLinks
A script to run structural alerts using the RDKit and ChEMBL
☆147Updated 2 years ago
Alternatives and similar repositories for rd_filters
Users that are interested in rd_filters are comparing it to the libraries listed below
Sorting:
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- Benchmark set for relative free energy calculations.☆116Updated last year
- Some useful RDKit functions☆203Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆153Updated last month
- ☆88Updated last year
- ☆95Updated last year
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated 2 weeks ago
- Molecule Validation and Standardization☆176Updated 5 years ago
- 3D molecular fingerprints☆133Updated 8 months ago
- LillyMol Public Code☆117Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆210Updated last month
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- CReM: chemically reasonable mutations framework☆245Updated last month
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- ☆167Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- A python package for chemical space visualization.☆148Updated 9 months ago
- Thompson Sampling☆76Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ChEMBL database structure pipelines☆223Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago