ChemSpider is presently under maintenance.
We are adding new capabilities as we move from beta release.
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ChemSpider Known Bugs
Last Updated: May 12th 2007
ChemSpider is released in a beta state for feedback from users. We have gone live with a number of known bugs and we are of course working on them. We have spent many tens of hours testing the system but of course our tests are based on our scientific interests and needs. We are not embarrassed to release the system in its present state as it represents our efforts to date. We know that more bugs will be identified based on the testing of our users and the fastest way to receive real stress testing is to make the system public and ask for feedback....and where necessary, deal with the fallout and potential mocking.
We encourage you to report bugs to us, as you find them, at bugs@chemspider.com.
Below we list known bugs separated into:
- Structure Drawing Applet
- Data content
- Issues with Searching
- Search Results Issues
- Search Results Display
This list will be updated on an ongoing basis as we receive feedback.
Structure Drawing Applet
1) Some molecules oversize and spill outside the applet PRIORITY LEVEL: LOW
Data Content
1) There is a 255 character limit on generated SMILES strings and they are truncated PRIORITY LEVEL: EXTREME
C[C@H]9C(=O)O[C@H](CC)[C@](O)(C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](O1)O[C@@H]3[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[ TRUNCATION HERE
2) There is a space introduced into every InChI string over 200 characters in length listed in the database. These InChI strings CANNOT be converted back to structures without removal of the space. PRIORITY LEVEL: EXTREME
InChI=1/C54H91ClN12O18/c1-4-6-7-8-9-10-11-12-13-16-31(69)25-40(72)59-37-28-85-54(84)42(39(71)27-55)66-52(81)43(44(73)53(82)83)67-45(74)32(5-2)60-51(80)41(29(3)68)65-48(77)35(21-24-58)62-46(75)33(17-14SPACE HERE-15-22-56)61-49(78)36(26-38(70)30-18-19-30)64-47(76)34(20-23-57)63-50(37)79/h5,29-31,33-37,39,41-44,68-69,71,73H,4,6-28,56-58H2,1-3H3,(H,59,72)(H,60,80)(H,61,78)(H,62,75)(H,63,79)(H,64,76)(H,65,77)(H, 66,81)(H,67,74)(H,82,83)/b32-5+/t29-,31-,33-,34+,35-,36-,37-,39+,41-,42-,43-,44?/m0/s1/f/h59-67,82H
3) There is a space introduced into every ACD/Name and ACD/Index Name string over 200 characters in length listed in the database. These names are correct but need to be edited to remove the space. The space is highlighted below with an X. PRIORITY LEVEL:EXTREME
| ACD/Name (IUPAC): |
S-{17-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} octadXeca-9,12-dienethioate (non-preferred name) |
| ACD/Name (Index): |
9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxo-9,12-octadecadienyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopentofuXranosyl]- |
4) There are issues with the display of certain hydrides. An image of sodium hydride below shows the issue..the double protonation of the hydride ion. PRIORITY LEVEL:EXTREME
5) The prediction of properties for certain organometallic properties is inappropriate because of the lack of dative, coordinating or other complex bonds breaking the complex into individual components.PRIORITY LEVEL:EXTREME
Issues With Searching
1) Molecular formula searches are not case sensitive. The results of this are such that a search for CO2 could result in results including Co2. There are of course many other variants where this issue will show up.PRIORITY LEVEL: EXTREME
Search Results Issues
1) Searching by molecular formula is sensitive to order of the elements. PRIORITY LEVEL: EXTREME
C21H22N2O2 produces results
C21H22O2N2 produces no hits
Search Results Display
All previous bugs fixed