I'm a computer scientist and a doctor in deep learning applied to drug discovery that loves science, music & nerdiness in general!
- Basel
- http://joseparus.com
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nextflow Public
Forked from nextflow-io/nextflowA DSL for data-driven computational pipelines
Groovy Apache License 2.0 UpdatedOct 3, 2022 -
Scripts used to create the TMAPs in the "SMILES-based deep generative scaffold decorator for de-novo drug design" manuscript
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reinvent-scaffold-decorator Public
A SMILES-based encoder-decoder architecture for molecular scaffold decoration
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UpSetPlot Public
Forked from jnothman/UpSetPlotDraw UpSet plots with Matplotlib
Python Other UpdatedApr 1, 2020 -
reinvent-randomized Public
Recurrent Neural Network using randomized SMILES strings to generate molecules
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reinvent-gdb13 Public archive
A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
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docker-chempack Public
A Docker image with Java, Python, R and RDKIT
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