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schwede
openstructure
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750146f1
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750146f1
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5 months ago
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Xavier Robin
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doc: IO profiles in SDF reader
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CHANGELOG.txt
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CHANGELOG.txt
modules/io/doc/io.rst
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@@ -30,6 +30,8 @@ Changes in Release 2.9.0
even though there is no experimental evidence. The approach with trimmed
models removes any model residue that cannot be mapped to the target
structure before scoring.
* The SDF reader is now aware of IOProfiles and can read files with invalid
bond types (order) from RDKit in fault tolerant mode.
* Several bug fixes and improvements.
Changes in Release 2.8.0
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@@ -119,22 +119,18 @@ behaviour.
:rtype: :class:`~ost.mol.EntityHandle`.
.. autofunction:: ost.io.LoadSDF
.. function:: LoadSDF(filename)
Load an SDF file and return an entity.
:param filename: File to be loaded
:type filename: :class:`str`
:rtype: :class:`~ost.mol.EntityHandle`
.. function:: SDFStrToEntity(sdf_string)
.. function:: SDFStrToEntity(sdf_string, profile=IOProfile())
Load entity from a string in SDF format.
:param pdb_string: A SDF file as a string.
:param profile: The IO Profile to read the entity with. For more information
on the IO Profiles available, see :doc:`profile`.
:type profile: :class:`ost.io.IOProfile`
:rtype: :class:`~ost.mol.EntityHandle`.
.. class:: ost.io.OMF
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