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kienerj
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pycdxml
Tools to automatically convert and proccess cdx and cdxml files in python
GNU General Public License v3.0
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Guidance on converting .cdxml files to .cdx from the command line
#35
jbacsa
opened
6 months ago
1
Error when attempting decode of non-utf8 bytes
#34
rytheranderson
closed
1 year ago
1
Parsing cdxml
#33
liushili0319
closed
1 year ago
1
Non-XML compatible control characters may be present in CDXString value when constructing from bytes
#32
rytheranderson
closed
1 year ago
1
ValueError from CDXPositioningType when reading some CDX files
#31
rytheranderson
closed
1 year ago
2
Error when reading CDX with enhanced stereochemistry
#30
rytheranderson
closed
1 year ago
10
CDX to SDF
#29
suneelbvs
closed
1 year ago
2
SlideGenerator ignores space of atom labels
#28
kienerj
closed
1 year ago
1
Feature request: could CDXMLSlideGenerator add additional slidedecks when the number of molecules is too large
#27
baoilleach
opened
1 year ago
4
Coordinates regenerated despite being provided
#26
baoilleach
closed
1 year ago
2
Crossed double bond in MOL turned into defined stereo in CDXML
#25
baoilleach
closed
1 year ago
4
Conversion from MOL to CDXML fails for CHEMBL69710
#24
baoilleach
closed
1 year ago
1
Testcases for implicit H and for crossed double bonds
#23
baoilleach
closed
1 year ago
0
Support isotopes
#22
baoilleach
closed
1 year ago
0
Fix #20
#21
baoilleach
closed
1 year ago
0
Potential issue with representation of aromatic Ns with Hs
#20
baoilleach
closed
1 year ago
2
Molecules (salts) without bonds lead to error
#19
kienerj
closed
1 year ago
3
Isotope information lost when converting from rdkit to cdxml
#18
kienerj
closed
1 year ago
0
Inverted stereo
#17
baoilleach
closed
1 year ago
2
Erroneous dashed bond shown
#16
baoilleach
closed
1 year ago
5
Feature request: ability to write to file-like object
#15
baoilleach
closed
1 year ago
1
Investigate enhanced stereo from rdkit to cdxml
#14
kienerj
closed
1 year ago
1
Stereochemistry Label displayed twice after cdxml -> cdx conversion
#13
kienerj
closed
1 year ago
2
Create type for atom radical
#12
kienerj
closed
1 year ago
1
Add functionality for bioshapes
#11
kienerj
closed
1 year ago
1
Add Type for CurveType
#10
kienerj
closed
1 year ago
1
AngularSize needs own Type
#9
kienerj
closed
1 year ago
1
Fix enums that are bit-encoded (have combined) values like RectangleType
#8
kienerj
closed
1 year ago
1
Represents Property handling leads to an additonal end object tag in cdx
#7
kienerj
closed
2 years ago
1
Scaling changes relative distance between fragments
#6
kienerj
closed
2 years ago
1
Add support for object 'annotation'
#5
kienerj
closed
2 years ago
1
Add support for compressed embedded image files
#4
kienerj
closed
2 years ago
2
Add support for missing property 'CurvePoints'
#3
kienerj
closed
2 years ago
1
Fix LabelFont to a named font instead of a fonttable index
#2
kienerj
closed
2 years ago
1
Slide generation does not work with salts, only 1 fragment is choosen
#1
kienerj
closed
2 years ago
1