Skip to content
View jvalegre's full-sized avatar

Block or report jvalegre

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse

Popular repositories Loading

  1. aqme aqme Public

    Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer gene…

    Python 99 23

  2. robert robert Public

    Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

    Python 38 5

  3. IRC_to_com IRC_to_com Public

    Converts the points of IRC calculations into Gaussian input files (com) with the keywords that the user specifies.

    Python 2 1

  4. GoodVibes GoodVibes Public

    Forked from patonlab/GoodVibes

    Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

    Python

  5. cclib cclib Public

    Forked from cclib/cclib

    Parsers and algorithms for computational chemistry logfiles

    Python

  6. aqme-feedstock aqme-feedstock Public

    Forked from conda-forge/aqme-feedstock

    A conda-smithy repository for aqme.

    2