chemfiles/chemfiles: Version 0.9.0
Creators
- 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"
- mathematical constrains:
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)
Name | Size | Download all |
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md5:346ee0ef7ff95c968bde51810a446c0f
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Additional details
Related works
- Is supplement to
- https://github.com/chemfiles/chemfiles/tree/0.9.0 (URL)