diff --git a/CHANGELOG.txt b/CHANGELOG.txt index ade415745296204fc35cb18b0aef6e5f0aa75f8a..f5ed1821edbc59b0a5222f77bbee25603b04d223 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -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 diff --git a/modules/io/doc/io.rst b/modules/io/doc/io.rst index d4c364c2ce328aedf03b35aa1ce16c115a3bc49e..933f33cc3639d771808b3be71c64a26b5d23f7be 100644 --- a/modules/io/doc/io.rst +++ b/modules/io/doc/io.rst @@ -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