Multi-conditional structure search

The Structure Selection/Compound selection command of main menu Tools item contains procedure to execute combined structural search in database. The menu item is active if compsel.dll is installed in ChemDBsoft only. Several structural limitations may be posed simultaneously when searching, such as present/absent substructures, topological properties, presence of elements or group elements. Search is executed in AND mode, ea. each condition posed should be fulfilled to retrieve record. The result of search is book-marked records in open database.

Setting task for search

To set task for multi-conditional structure search:

1. Execute Compound selection command of Structure selection submenu in Tools item of main menu.

2. Select batch file with *.ssf extension in standard File Open dialog succeeded. Type new file name if such file is absent, it will be created.

3. Set task for search in multi-tab dialog Chemical structure selection arisen then.

Chemical structure selection dialog

Multi-tab structure selection dialog consist of the next pages:

• Manipulation
• Elements
• Topology
• Structural fragments (absent) - defines the upper limits for number of chemical fragments, 0-if absent.
• Structural fragments (present)

Manipulation page contains two buttons:

Scan database - start searching resulting in book-marked records

Save conditions as - File Save dialog will be arisen to save current task into *.ssf file. It may be open then to restore search conditions.

Elements page

This dialog is used to pose restriction on Element composition and Molecular weight in multi-conditional search and consist of the next items:

X - halide atoms: F, Cl ,Br, I, At.

M - metal atoms: Li, Be ,Na, Mg, Al, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Fr, Ra, Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr.

Q - hetero atoms: N, O, Si, P, S, Ge, As, Se, Sb, Te, Po

Lt - light metals: Li, Be, Na, Mg, Al, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr

Hv - heavy metals: Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Fr, Ra, Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr

• Molecular weight restriction edit controls.
• N + O - sum of oxygen and nitrogen atoms limits
• Cl + Br - sum of chlorine and bromide atoms limits

Topology page. This dialog is used to pose topological restriction on multi-conditional search 

Fragments page

The page is used to set restriction on presence/absence of fragments and for definition of upper limit of their number in molecule. Several records, containing structural fragments can be stored and used for search in AND combination. The dialog consist of three buttons to edit fragment:

• New - click to draw fragment, Structure Editor will be arisen.
• Delete - remove current fragment from search conditions.
• Edit - edit current fragment, Structure Editor being arisen.

Besides, there is spinning selector of fragment - Record number. Click selector or type number to select fragment.

Structural fragments (absent) dialog have another spinning selector, which is omitted in Structural fragment (present) window - Max. number of groups. This control sets upper limit for number of fragments defined, present in one molecule (e.g. not more than 3 nitro-groups). 0 -means absence of given fragment.