datamol010-mamba141

Datamol

Datamol is a python library to work with molecules. It’s a layer built on top of RDKit and aims to be as light as possible.

Source Specifications

• Developers: Datamol Contributors

• Source: datamol-io/datamol

• Documentation: https://docs.datamol.io/stable

MolSSI Container Hub Specifications

• Repository: https://hub.docker.com/r/molssi/datamol010-mamba141

• Tags: https://hub.docker.com/r/molssi/datamol010-mamba141/tags

• Source: MolSSI/molssi-hub

• Recipe: MolSSI/molssi-hub

• Image pull command:

  docker pull molssi/datamol010-mamba141:latest
  

• Container run command:

  docker run -it --name datamol -v $(pwd):/home molssi/datamol010-mamba141:latest /bin/bash
  

Note

By default, the -v $(pwd):/home option mounts the current working directory to /home in your running container. Doing so, the contents of your current working directory become available in your running container. If you do not wish this to happen, you may simply remove or change this option.

Image Specifications

• OS/Arch: debian:bullseye-slim (linux/amd64)

• Users (UID): root (0)

• Groups (GID): root (0)

• Environment variables:

  • CONDA_PREFIX: /opt/conda

  • PATH: ${CONDA_PREFIX}/bin:$PATH

• Volumes: None

• Network: None

• Extras:

  • Added directories: None

  • Important packages installed: mamba 1.4.1