gorgitko / molminerLinks
Python library and command-line tool for extracting compounds from scientific literature. Written in Python.
☆47Updated 5 years ago
Alternatives and similar repositories for molminer
Users that are interested in molminer are comparing it to the libraries listed below
Sorting:
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Name Reaction Ontology☆43Updated 2 years ago
- Python toolkit for resolving chemical schematic diagrams.☆41Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆40Updated last year
- ☆65Updated 5 years ago
- ☆46Updated 3 years ago
- blogpost notebooks☆20Updated 5 years ago
- ☆30Updated 2 years ago
- ☆29Updated 2 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆80Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Ligand bioactivity prediction☆58Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 2 months ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago