cheminf_std
  1. cheminf_std

std

Public
  1. cheminf_std
  2. std

All Branches Graph
Please try our free Control Freak Bitbucket App.  

        
AuthorCommitMessageCommit dateBuilds
Pavel PolishchukPavel Polishchuk
1be4ca6285eAdd std_simple.sh to make simplified standardization for input SMILES files
Pavel PolishchukPavel Polishchuk
6cd21c7ec80Add std_simple.xml to quickly standardize simple cases
Pavel PolishchukPavel Polishchuk
a4e94fe347cCopy file with titles if they exist
Pavel PolishchukPavel Polishchuk
2caf240b791Disable clean 3D on step 1 - this generates stereoconfiguration for molecules with undefuned centers
Pavel PolishchukPavel Polishchuk
51a89ab0905Add remove fragments on step 2
Pavel PolishchukPavel Polishchuk
2f7b29c8386Add simplified standardization rules in std.xml
Pavel PolishchukPavel Polishchuk
f71beb3d4d2Update rdkit repo
Pavel PolishchukPavel Polishchuk
9d890ed4abaUpdate rdkit repo
Pavel PolishchukPavel Polishchuk
c816f556825Add github rdkit-scripts repo
Pavel PolishchukPavel Polishchuk
e579e7b58a7Remove old rdkit scripts repo
Pavel PolishchukPavel Polishchuk
d7342422e8cChange rdkit-scripts repo to github
Pavel PolishchukPavel Polishchuk
0939a4e86e3Update rdkit scripts dir
Pavel PolishchukPavel Polishchuk
dbc6807688cAdd comments.txt with a comment regarding compounds consisting of several identical structures
Pavel PolishchukPavel Polishchuk
baa20df8eb5Add clean 3D and clean 2D to increase chances to get correct wedged bonds. Replace wedge checker with three new ones.
Pavel PolishchukPavel Polishchuk
7a514aa13b3Fix chemaxon issue which removes mol titles after tautomerization
Pavel PolishchukPavel Polishchuk
fe81d0619c3Fix file name
Pavel PolishchukPavel Polishchuk
1a6bdf8fc2dAdd "azo oxide" and "diazo 2" standardization rules to the second standardization step
Pavel PolishchukPavel Polishchuk
71192eb59b4Split on 3 explicit steps due to inability structurecheck use pipe as input
Pavel PolishchukPavel Polishchuk
8a40482f5d4Create 3 standardization steps, transformations are on a separate step
Pavel PolishchukPavel Polishchuk
df433b78de7Update rdkit submodule
Pavel PolishchukPavel Polishchuk
bd688718440Rename main script
Pavel PolishchukPavel Polishchuk
b513c05b3f7Update rdkit and main script
Pavel PolishchukPavel Polishchuk
b45059916e2Start project
Done