Mercurial > repos > bgruening > rdock_sort_filter
changeset 2:a6ec6c55267e draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
| author | bgruening |
|---|---|
| date | Tue, 14 Apr 2020 06:35:35 -0400 |
| parents | 4812dc209abd |
| children | 13f16cd0500f |
| files | sort_filter.xml test-data/poses-desc-noglobal.sdf test-data/poses-filt-0.2.sdf test-data/poses-filt-only.sdf |
| diffstat | 4 files changed, 434 insertions(+), 19 deletions(-) [+] |
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--- a/sort_filter.xml Fri Apr 03 13:33:32 2020 -0400 +++ b/sort_filter.xml Tue Apr 14 06:35:35 2020 -0400 @@ -1,4 +1,4 @@ -<tool id="rdock_sort_filter" name="SDF sort and filter" version="0.1.0"> +<tool id="rdock_sort_filter" name="SDF sort and filter" version="0.2.0"> <description>using the sdsort provided with rDock</description> <macros> <import>rdock_macros.xml</import> @@ -6,16 +6,38 @@ <expand macro="requirements"/> <command><![CDATA[ -sdsort -n $descending -s -f'$sort_field' -id'$name_field' '$input' | - sdfilter -f'\$_COUNT <= $top' -s'$name_field' | - sdsort -n $descending -f'$sort_field' > '$output' +cat '$input' +#if $filter +| sdfilter -f'$filter' +#end if +#if $name_field +| sdsort -n $descending -s -f'$sort_field' -id'$name_field' +| sdfilter -f'\$_COUNT <= $top' -s'$name_field' +#end if +#if $global_sort and $sort_field +| sdsort -n $descending -f'$sort_field' +#end if +> '$output' ]]></command> <inputs> <param type="data" name="input" format="sdf" label="Molecules" help="Molecules in SDF format"/> - <param name="top" type="integer" value="1" label="Number of records to keep in output" help="Number of best scoring records to keep"/> - <param name="sort_field" type="text" label="Field to sort on" optional="false" help="Name of the field to sort records by"> + + <param name="filter" type="text" label="Filter expression" optional="true" help="Perl expression for filter"> + <sanitizer> + <valid initial="string.printable"> + <remove value="'"/> + <remove value="""/> + <remove value="@"/> + <remove value="#"/> + <remove value="|"/> + </valid> + <mapping initial="none"/> + </sanitizer> + </param> + + <param name="sort_field" type="text" label="Field to sort on" optional="true" help="Name of the field to sort records by"> <sanitizer> <valid initial="string.printable"> <remove value="'"/> @@ -23,16 +45,21 @@ <mapping initial="none"/> </sanitizer> </param> - <param name="name_field" type="text" label="Grouping field name" optional="false" help="Name of the field to group records by (must be sequential)"> + <param name="descending" type="boolean" label="Sort descending" truevalue="-r" falsevalue="" checked="true" + help="Sort ascending or descending"/> + <param name="global_sort" type="boolean" label="Global sort" checked="true" + help="Sort all records in file after filtering (true) or just sort within the blocks identified by $name_field (false)"/> + + <param name="name_field" type="text" label="Grouping field name" optional="true" help="Name of the field to group records by (must be sequential)"> <sanitizer> <valid initial="string.printable"> <remove value="'"/> </valid> <mapping initial="none"/> </sanitizer> - </param> - <param name="descending" type="boolean" label="Sort descending" truevalue="-r" falsevalue="" checked="true" - help="Generate the name field (first line) for cases where this is empty"/> + </param> + <param name="top" type="integer" value="1" label="Number of records to keep in output" optional="true" help="Number of best scoring records to keep"/> + </inputs> <outputs> <data name="output" format="sdf" label="SDF sort+filter on ${on_string}"/> @@ -42,14 +69,44 @@ <param name="input" value="poses.sdf"/> <param name="sort_field" value="TransFSScore"/> <param name="name_field" value="Name"/> - <output name="output" file="poses-descending.sdf" ftype="sdf" /> + <param name="descending" value="True"/> + <output name="output" file="poses-descending.sdf" ftype="sdf"/> </test> <test> <param name="input" value="poses.sdf"/> <param name="sort_field" value="TransFSScore"/> <param name="name_field" value="Name"/> <param name="descending" value="False"/> - <output name="output" file="poses-ascending.sdf" ftype="sdf" /> + <output name="output" file="poses-ascending.sdf" ftype="sdf"/> + </test> + <test> + <param name="input" value="poses.sdf"/> + <param name="filter" value="$TransFSScore > 0.2"/> + <param name="sort_field" value="TransFSScore"/> + <param name="name_field" value="Name"/> + <param name="descending" value="False"/> + <output name="output" file="poses-filt-0.2.sdf" ftype="sdf"/> + </test> + <test> + <param name="input" value="poses.sdf"/> + <param name="filter" value="$TransFSScore > 0.1 and $TransFSScore > 0.2"/> + <param name="sort_field" value="TransFSScore"/> + <param name="name_field" value="Name"/> + <param name="descending" value="False"/> + <output name="output" file="poses-filt-0.2.sdf" ftype="sdf"/> + </test> + <test> + <param name="input" value="poses.sdf"/> + <param name="sort_field" value="TransFSScore"/> + <param name="name_field" value="Name"/> + <param name="descending" value="True"/> + <param name="global_sort" value="False"/> + <output name="output" file="poses-desc-noglobal.sdf" ftype="sdf"/> + </test> + <test> + <param name="input" value="poses.sdf"/> + <param name="filter" value="$TransFSScore > 0.2"/> + <output name="output" file="poses-filt-only.sdf" ftype="sdf"/> </test> </tests> <help><![CDATA[ @@ -65,19 +122,31 @@ .. class:: infomark **Inputs** -An SD-file, together with names of fields to sort and group records by, and the number of records to appear in the output. -The sorting is performed on groups of molecules, with the group being identified by a field in the SDF (the name_field -parameter). Records from a group MUST be sequential. -The records within each group are sorted by the value of a field in the SDF (the sort_field parameter) and you can -specify ascending or descending order (the descending parameter). -Finally a number of top scoring (the top parameter, typically having a value of 1) are written to the output. +An SD-file, together with names of fields to filter, sort and group records by, and the number of records to appear in the output. + +An optional filter can be specified that is first applied to the records. This filter (the 'filter' parameter) must be +specified as required by the 'sdfilter' application (see http://rdock.sourceforge.net/wp-content/uploads/2015/08/rDock_User_Guide.pdf) +which is a Perl expression. As an example, if your SDF has a field name 'SCORE' which has numeric values then a valid +filter expression would be '$SCORE > 90' (note the $ symbol). +If you require to use multiple filters then you can combine them in a single expression like this: +'$A < 5 and $B <7', or '$A < 5 or $B <7' + +The sorting is then performed on groups of molecules, with the groups being identified by a field in the SD-file (the 'name_field' +parameter). Records from a group MUST be sequential in the input file. If 'name_field' is not specified then this grouping +and sorting step is skipped. Sorting is performed by the rDock 'sdsort' application. +The records within each group are sorted by the value of a field in the SD-file (the 'sort_field' parameter) and you can +specify ascending or descending order (the 'descending' parameter). +Then a number of top scoring (the 'top' parameter, typically having a value of 1) are retained. + +Finally, if the 'global_sort' parameter is set to 'True' then the all the records remaining are sorted according to the +'sort_field' and 'descending' parameters. Note: this step can use lots of memory if the files are very big. ----- .. class:: infomark **Outputs** -An SD-file, containing molecules filtered by the field specified. +An SD-file, containing molecules filtered and sorted according to the parameters. ]]></help> <expand macro="citations"/>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-desc-noglobal.sdf Tue Apr 14 06:35:35 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-filt-0.2.sdf Tue Apr 14 06:35:35 2020 -0400 @@ -0,0 +1,86 @@ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.239591 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-filt-only.sdf Tue Apr 14 06:35:35 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.239591 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$