Esben Jannik Bjerrum's Projects
A tool for retrosynthetic planning
ChemCharts is a module that allows you to plot chemical space in various figure types
Using deep learning approaches and convolutional neural networks (CNN) for spectroscopical data (deep chemometrics)
Keras code and weights files for popular deep learning models.
DeepIEP: Isoelectric Point (IEP/pI) of peptides using Recurrent Neural Networks (RNNs)
Molecular Heteroencoders example code
Levenshtein SMILES augmentation for reaction datasets
DUB music in the making. Teaching computers to improvise and play with neural networks
Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.
Python-based GUI to collect Feedback of Chemist in Molecules
This repository contains the data sets, the code and the results that were reported on the article "Effect of missing data on multitask prediction methods", found at
Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting
Molecular vectorization and batch generation
Molecule Validation and Standardization
Rapid construction of chemical pipelines in interactive notebooks and cli usage
Isoelectric point (pI) predictor for chemically modified peptides and proteins.
Estimation of isoelectric point of peptides and proteins using Support vector machines
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
Simple RDKit molecule editor GUI using PySide
The official sources for the RDKit library
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
RDKit Jupyter Notebooks
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
scikit-learn classes for molecular vectorization using RDKit
Browse SDFiles for unsanitizable molecules for manual intervention and fix