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The SDFile/MOLFile-NamedProperties eat my main memory

Open pbrach opened this issue 9 years ago • 0 comments

When reading many MOLFiles the memory consumption explodes far more than necessary.

The MOLFile reader collects atom-labels from the file for ATOM_MASS_DIFFERENCE, ATOM_HYDROGEN_COUNT etc. as "NamedProperties" (see line 295: "// store the remaining information as named properties" and following). These properties are generally not used by any BALL standard function but when loading many molecules I got case where about 1 GB memory waseaten away, whereas the same amount of molecules needed only 400 MB when I commented these 9 properties out.

pbrach avatar Mar 11 '15 15:03 pbrach