Greg Landrum
46a0af898d
Support context managers for mol Suppliers and Writers ( #3704 )
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* Add context managers for writers
Allow calling close() on already closed Writers
Fixes #2217
* add a close method to MolSuppliers
* modernize the way we handle presence/absence of MAEPARSER support
* add context managers to suppliers
* changes in response to review
* some cleanup
* more cleanup
2021-01-11 05:52:57 +01:00
Greg Landrum
8388ab7d7c
raise ValueErrors when constructing streambuffs with the incorrect type. ( #2592 )
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* First pass at enforcing streambuf types on object creation
* make this work on windows
2019-08-19 11:27:47 -04:00
Peter St. John
871940fc45
fix to SDWriter docs ( #2521 )
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The previous SDWriter docs for writing to a gzipped object throws an error in python3. From the mailing this, 'wt+' seems to work fine.
https://sourceforge.net/p/rdkit/mailman/message/36406080/
2019-07-12 05:23:12 +02:00
Greg Landrum
060bc7c519
Fixes #2436
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A bunch of other doc formatting tweaks are in there too
2019-05-13 11:01:59 +02:00
Greg Landrum
fb5e325705
update docstrings in the wrappers too
2019-03-05 11:40:28 +01:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
2e961be508
rename method to getText()
2016-03-31 05:17:41 +02:00
Greg Landrum
11d8995a05
get the python bindings working and tested
2016-03-30 16:36:03 +02:00
Greg Landrum
baa2b9b217
first version
2016-03-30 16:08:05 +02:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Greg Landrum
3fe2e13afd
support forcing V3000 writing and kekulization in the SDWriter
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Fixes #174
2013-12-30 06:58:48 +01:00
Greg Landrum
586651341d
docs fix
2012-12-31 11:57:43 +00:00
Greg Landrum
6f91815d5a
update doc strings
2012-01-04 06:04:36 +00:00
Greg Landrum
7ee9cb8fc1
add TDT writer supporter
2011-12-03 04:35:15 +00:00
Greg Landrum
4b9f0c741f
doc update; start adding stream support to SmilesWriter
2011-11-21 04:44:39 +00:00
Greg Landrum
0b2f306516
get the SDWriter working using ostreams; get ForwardSDMolSupplier working with filenames
2011-11-20 05:32:43 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
116c036c07
doc updates for writers to indicate that "-" writes to stdout;
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rename computedProps property to __computedProps
2010-09-19 13:13:10 +00:00
Greg Landrum
3f08f58208
add close() method to writers
2010-07-28 04:29:58 +00:00
Greg Landrum
5d03333c22
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
