gnina / libmolgridLinks
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
☆155Updated 2 months ago
Alternatives and similar repositories for libmolgrid
Users that are interested in libmolgrid are comparing it to the libraries listed below
Sorting:
- ☆134Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- 3D molecular fingerprints☆140Updated 11 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 2 years ago
- Novel molecules from a reference shape!☆82Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆189Updated 3 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆218Updated last month
- ☆134Updated 7 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year
- Trained caffe models☆97Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆183Updated this week
- Reduce - tool for adding and correcting hydrogens in PDB files☆161Updated this week
- Baselines models for GuacaMol benchmarks☆144Updated last year
- ☆79Updated last year
- ☆173Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆143Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆128Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- ☆76Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆230Updated 3 weeks ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago