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scikit-mol Public
scikit-learn classes for molecular vectorization using RDKit
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pdchemchain Public
Rapid construction of chemical pipelines in interactive notebooks and cli usage
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rdeditor Public
Simple RDKit molecule editor GUI using PySide
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SDFixer Public
Browse SDFiles for unsanitizable molecules for manual intervention and fix
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rdkit Public
Forked from rdkit/rdkitThe official sources for the RDKit library
HTML BSD 3-Clause "New" or "Revised" License UpdatedSep 14, 2024 -
metis-1 Public
Forked from JanoschMenke/metisPython-based GUI to collect Feedback of Chemist in Molecules
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rdkit-pypi Public
Forked from kuelumbus/rdkit-pypi⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
Python MIT License UpdatedAug 8, 2024 -
molll Public
Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting
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pysmilesutils Public
Forked from MolecularAI/pysmilesutilsUtilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Python Apache License 2.0 UpdatedFeb 14, 2023 -
reaction_utils Public
Forked from MolecularAI/reaction_utilsUtilities for working with datasets of chemical reactions, reaction templates and template extraction.
Python Apache License 2.0 UpdatedNov 21, 2022 -
Lib-INVENT-dataset Public
Forked from MolecularAI/Lib-INVENT-datasetPython Apache License 2.0 UpdatedNov 15, 2022 -
ChemCharts Public
Forked from SMargreitter/ChemChartsChemCharts is a module that allows you to plot chemical space in various figure types
Jupyter Notebook Apache License 2.0 UpdatedSep 5, 2022 -
matplotlib_styles Public
Forked from killiansheriff/LovelyPlotsMatplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.
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SMILES-enumeration Public
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
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Levenshtein Public
Forked from MolecularAI/LevenshteinLevenshtein SMILES augmentation for reaction datasets
Python Apache License 2.0 UpdatedMar 24, 2022 -
REINVENT Public
Forked from MarcusOlivecrona/REINVENTMolecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
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RAscore Public
Forked from reymond-group/RAscoreRetrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
Python MIT License UpdatedFeb 6, 2022 -
aizynthfinder Public
Forked from MolecularAI/aizynthfinderA tool for retrosynthetic planning
Python MIT License UpdatedJan 21, 2022 -
molvecgen Public
Molecular vectorization and batch generation
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UGM_2020 Public
Forked from rdkit/UGM_2020Materials from the (virtual) 2020 RDKit UGM
Jupyter Notebook UpdatedOct 8, 2020 -
RDKit_Jupyter_Notebooks Public
RDKit Jupyter Notebooks
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DeepIEP Public
DeepIEP: Isoelectric Point (IEP/pI) of peptides using Recurrent Neural Networks (RNNs)
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heteroencoders Public
Molecular Heteroencoders example code
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Deep-Chemometrics Public
Using deep learning approaches and convolutional neural networks (CNN) for spectroscopical data (deep chemometrics)
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missing-data-multitask-methods Public
Forked from SheffieldChemoinformatics/missing-data-multitask-methodsThis 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
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pICalculax Public
Isoelectric point (pI) predictor for chemically modified peptides and proteins.