oxpig / CoPriNetLinks
Deep learning for compound price prediction
☆19Updated last year
Alternatives and similar repositories for CoPriNet
Users that are interested in CoPriNet are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- ☆31Updated last year
- ☆37Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated 11 months ago
- ☆47Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- ☆35Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆23Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆71Updated 4 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- fastsolv python package, website, and paper code☆34Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 11 months ago
- ☆28Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Mordred port in cpp☆50Updated 7 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year