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Published March 31, 2019 | Version 0.9.0
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chemfiles/chemfiles: Version 0.9.0

  • 1. National University of Quilmes
  • 2. Heinrich-Heine-Universität Düsseldorf
  • 3. École Normale Supérieure

Description

The new version of chemfiles is here ! Some of the main changes are summarized here, and you can see the full list of changes in the CHANGELOG.

  • This release bring the support of three new formats:

    • MacroMolecule Transmission Format (MMTF)
    • Structure-Data File (SDF),
    • Cambridge Structure Search and Retrieval (CSSR).
  • Compressed files (file.xzy.gz, file.pdb.xz) are now transparently read and written. Supported compression algorithms include lzma (.xz) and gzip (.gz).

  • The atoms selection language have been rewritten and extended to support more complex expressions.

    • mathematical constrains: x^2 - y ^2 < sqrt(z^2 + 25)
    • topology and bonding constrains: bonded(#1, name O), is_angle(#1, type O or name Zn, #2)
    • constrains on atomic properties: [is_hetatm] and [chainname] == "A3"
  • The C API functions accessing atoms/cell/residue/topology inside a frame/topology no longer make a copy. This allows for direct reading and writing inside the containing frame/topology, both from C and from all the languages with a binding for chemfiles.

Files

chemfiles/chemfiles-0.9.0.zip

Files (4.9 MB)

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