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afloresep/README.md

Alejandro Flores, PhD Student in Chemoinformatics: Big Data and AI at University of Bern

Contact

afloresep01 AT gmail DOT com or connect with me on LinkedIn.

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  1. Chelombus Chelombus Public

    Process a molecular dataset to compute fingerprints, reduce dimensionality using PCA, and output 3D coordinates along with SMILES strings and any available features.

    Python 1

  2. afloresep.github.io afloresep.github.io Public

    Personal website

    JavaScript 1

  3. qligfep qligfep Public

    Forked from qusers/qligfep

    Fork to work existing folder issue and other stuff

    Python 1 1

  4. QmapFEP QmapFEP Public

    Fortran 1 1

  5. GraphINVENT GraphINVENT Public

    Forked from MolecularAI/GraphINVENT

    Graph neural networks for molecular design.

    Python

  6. chelombus-package chelombus-package Public

    Chelombus python package

    Python