<http://forums.openbabel.org/file/n4657433/GV_hip.png>
The SMILES given by Open Babel for the Hip (protonated Histine), coordinates shown below, is "CCC1=CNCN1". >From the coordinates, it should be easily seen that Hip (protonated Histine) is +1 charge. However, from the SMILES, this information (and the coordination pattern) is lost. In fact, the coordinates back-converted from SMILES is quite different. I would think this is wrong, but I wonder whether this is be design ? 16 Hip (protonated Histine) C -5.83770117 -1.72505544 0.00000000 H -6.46253417 -1.64825244 -0.88982300 C -6.72432417 -1.57893344 1.23214100 H -7.46855917 -2.37525544 1.24137300 H -6.11155117 -1.64458144 2.13119600 C -7.48375317 -0.27683644 1.32108500 N -8.33394317 0.00896456 2.38296700 C -7.52063117 0.80076756 0.49245500 H -8.52477017 -0.59484244 3.16979800 C -8.84813417 1.20805556 2.18249600 N -8.37444817 1.69329156 1.06166200 H -7.03093917 1.04067456 -0.45133900 H -9.54804417 1.62859556 2.90455700 H -8.60883517 2.59721956 0.67685400 H -5.14137252 -0.91263534 0.00000000 H -5.33042678 -2.66716620 0.00000000 -- View this message in context: http://forums.openbabel.org/The-SMILES-of-Hip-protonated-Histine-is-wrong-tp4657433.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ "Accelerate Dev Cycles with Automated Cross-Browser Testing - For FREE Instantly run your Selenium tests across 300+ browser/OS combos. Get unparalleled scalability from the best Selenium testing platform available Simple to use. Nothing to install. Get started now for free." http://p.sf.net/sfu/SauceLabs _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
