Skip to content
View marcelmbn's full-sized avatar
36 followers · 56 following

Achievements

Achievement: StarstruckAchievement: Pair Extraordinairex2Achievement: YOLOAchievement: Pull Sharkx2Achievement: Quickdraw

Achievements

Achievement: StarstruckAchievement: Pair Extraordinairex2Achievement: YOLOAchievement: Pull Sharkx2Achievement: Quickdraw

Highlights

  • Pro

Organizations

@grimme-lab

Block or report marcelmbn

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

Pinned Loading

  1. GetRandomPCMol GetRandomPCMol Public

    Obtain random PubChem molecules and post-process them if necessary.

    Python 1

  2. grimme-lab/wB97X-3c grimme-lab/wB97X-3c Public

    Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.

    Tcl 7 3

  3. grimme-lab/qvSZP grimme-lab/qvSZP Public

    Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

    Fortran 5 3

  4. grimme-lab/MindlessGen grimme-lab/MindlessGen Public

    Mindless molecule generator in a Python package.

    Python 20 3

  5. grimme-lab/PubGrep grimme-lab/PubGrep Public

    Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

    Python 8 3