EBjerrum/rdeditor

Stars
61
Rank 497,051 (Top 10 %)
Language
Python
License
GNU Lesser Genera...
Created about 6 years ago
Updated over 3 years ago

EBjerrum/rdeditor

EBjerrum

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Simple RDKit molecule editor GUI using PySide

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

Deep-Chemometrics

Using deep learning approaches and convolutional neural networks (CNN) for spectroscopical data (deep chemometrics)

Jupyter Notebook

molvecgen

Molecular vectorization and batch generation

Jupyter Notebook

scikit-mol

scikit-learn classes for molecular vectorization using RDKit

Jupyter Notebook

pICalculax

Isoelectric point (pI) predictor for chemically modified peptides and proteins.

heteroencoders

Molecular Heteroencoders example code

Jupyter Notebook

SDFixer

Browse SDFiles for unsanitizable molecules for manual intervention and fix

RDKit_Jupyter_Notebooks

RDKit Jupyter Notebooks

Jupyter Notebook

DeepIEP

DeepIEP: Isoelectric Point (IEP/pI) of peptides using Recurrent Neural Networks (RNNs)