keiserlab / e3fpLinks
3D molecular fingerprints
☆130Updated 5 months ago
Alternatives and similar repositories for e3fp
Users that are interested in e3fp are comparing it to the libraries listed below
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- ☆89Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- LillyMol Public Code☆105Updated 11 months ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Novel molecules from a reference shape!☆84Updated last year
- pythonic interface to virtual screening software☆88Updated 2 years ago
- ☆127Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 9 months ago
- Molecule Validation and Standardization☆172Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆100Updated 4 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Benchmark set for relative free energy calculations.☆110Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- ☆76Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆189Updated 5 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Kinase-focused fragment library☆65Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆238Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆173Updated last month
- The Chemical Data Processing Toolkit☆96Updated this week
- Thompson Sampling☆69Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago