gnina / libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
☆150Updated 7 months ago
Alternatives and similar repositories for libmolgrid:
Users that are interested in libmolgrid are comparing it to the libraries listed below
- ☆125Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆167Updated last month
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆180Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆197Updated 2 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆163Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆125Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆408Updated this week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆169Updated 2 weeks ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆219Updated 3 weeks ago
- CReM: chemically reasonable mutations framework☆231Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆180Updated 3 weeks ago
- Plausibility checks for generated molecule poses.☆277Updated this week
- Trained caffe models☆89Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆173Updated 9 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Updated 2 years ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆116Updated 5 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆219Updated 3 weeks ago
- active learning for accelerated high-throughput virtual screening☆181Updated 10 months ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆299Updated last year
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- ☆119Updated 6 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆233Updated 2 years ago