Great to know, many thanks Greg! Ling
Greg Landrum <greg.land...@gmail.com> 於 2023年6月19日週一 下午9:53寫道: > Hi Ling, > > On Mon, Jun 19, 2023 at 3:03 AM Ling Chan <lingtrek...@gmail.com> wrote: > >> >> I got some questions about atom indexing. Just wonder if you could help >> me? >> >> 1. In m3=Chem.CombineMols(m1,m2) , is it guaranteed that the atom >> indices in m3 is equivalent to the indices in m1 followed by the indices >> in >> m2? >> >> Yes > >> >> 1. If I construct an editable mol from m1, is it that the atomic >> indices in the editable mol is equivalent to that in m1? And when I >> convert >> the editable mol back, suppose the atom indexing is also preserved? >> 2. >> >> Yes > >> >> 1. Same as #2, but for an RWMol instead of an editable mol. >> >> Yes > >> >> 1. If I delete an "F" atom from an editable mol, is there a way to >> mark the atom in the new mol that was originally bonded to the "F"? I >> mean, >> if I get its atomic index before the deletion, suppose it won't be >> preserved. >> >> You can set a property on the neighboring atom with something like: > atom.SetProp("F_Neighbor","1") > >> >> 1. Similar to #4, but for DeleteSubstructs. >> >> Same answer: you can always use SetProp > > >> Alternatively, if there is a way to mark atoms, I don't need the atom >> indices anyway. >> > > As mentioned, SetProp is great for this. Note that using the property > interface is slower than just relying on the indexing remaining the same, > which you can do in the first two cases. > > best regards, > -greg > >
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