 Pavel Polishchuk | 1be4ca6285e | Add std_simple.sh to make simplified standardization for input SMILES files | | |
Pavel Polishchuk | 6cd21c7ec80 | Add std_simple.xml to quickly standardize simple cases | | |
Pavel Polishchuk | a4e94fe347c | Copy file with titles if they exist | | |
Pavel Polishchuk | 2caf240b791 | Disable clean 3D on step 1 - this generates stereoconfiguration for molecules with undefuned centers | | |
Pavel Polishchuk | 51a89ab0905 | Add remove fragments on step 2 | | |
Pavel Polishchuk | 2f7b29c8386 | Add simplified standardization rules in std.xml | | |
Pavel Polishchuk | f71beb3d4d2 | Update rdkit repo | | |
Pavel Polishchuk | 9d890ed4aba | Update rdkit repo | | |
Pavel Polishchuk | c816f556825 | Add github rdkit-scripts repo | | |
Pavel Polishchuk | e579e7b58a7 | Remove old rdkit scripts repo | | |
Pavel Polishchuk | d7342422e8c | Change rdkit-scripts repo to github | | |
Pavel Polishchuk | 0939a4e86e3 | Update rdkit scripts dir | | |
Pavel Polishchuk | dbc6807688c | Add comments.txt with a comment regarding compounds consisting of several identical structures | | |
Pavel Polishchuk | baa20df8eb5 | Add clean 3D and clean 2D to increase chances to get correct wedged bonds.Replace wedge checker with three new ones. | | |
Pavel Polishchuk | 7a514aa13b3 | Fix chemaxon issue which removes mol titles after tautomerization | | |
Pavel Polishchuk | fe81d0619c3 | Fix file name | | |
Pavel Polishchuk | 1a6bdf8fc2d | Add "azo oxide" and "diazo 2" standardization rules to the second standardization step | | |
Pavel Polishchuk | 71192eb59b4 | Split on 3 explicit steps due to inability structurecheck use pipe as input | | |
Pavel Polishchuk | 8a40482f5d4 | Create 3 standardization steps, transformations are on a separate step | | |
Pavel Polishchuk | df433b78de7 | Update rdkit submodule | | |
Pavel Polishchuk | bd688718440 | Rename main script | | |
Pavel Polishchuk | b513c05b3f7 | Update rdkit and main script | | |
Pavel Polishchuk | b45059916e2 | Start project | | |
