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Unimol accessibility #167

Merged
merged 16 commits into from
Mar 2, 2017
Merged

Unimol accessibility #167

merged 16 commits into from
Mar 2, 2017

Commits on Feb 24, 2017

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Commits on Mar 1, 2017

  1. Add lone pairs to group in solvation/abraham.py

    Without specifically specifying the lone pairs, we do not correctly make this sample molecule because we do not have hypervalent sulfur yet.
    nyee committed Mar 1, 2017
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  2. Fixes to radical.py for entryAccessibility

    -Changed some R to R!H because they were u2 or u3 and therefore impossible to be H
    -Added explicit charges to CO so that makeSampleMolecule cretes it correctly
    nyee committed Mar 1, 2017
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  3. 1,2_shiftS accessibility

    reordering of trees to pass accessibility tests
    mjohnson541 authored and nyee committed Mar 1, 2017
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  4. Birad_recombination accessibility

    -reordering of trees to pass accessibility,
    -Remove groups Cd_rad_out and Cdpri_rad_out and all their children because their valence is overspecified when taking into account the bond to the backbone
    mjohnson541 authored and nyee committed Mar 1, 2017
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Commits on Mar 2, 2017

  1. Cyclic_Ether_Formation accessibility

    rearrangement of tree order to meet test,
    mjohnson541 authored and nyee committed Mar 2, 2017
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  2. intra_H_mirgration accessibility

    -general rearrangements to meet accessibility tests
    -combined two group branches of rough form R2=R1(R3)H that had separate branches for R2 and R3
    -moved Cs_H_out_OOH/H to be under the Cs_H_out_OOH group rather than the Cs_H_out_H/NonDeO
    -Added T bonds to R2H, which is the sampleBackbone. Previously when merged with a *2 Ct.
    mjohnson541 authored and nyee committed Mar 2, 2017
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  3. intra_OH_migration accessibility

    -rearranged groups to pass accessibility tests,
    -Switched a few `Cd,Cs` to `Cs,Cd`, which functionally will not change RMG performance, but now passes our unit test, unfortunately our makeSampleAtom is not as robust as we would like
    -Remove atom from Cd_rad_out to prevent it from possibly being over-specified
    -Remove the Cd atom and change name of Cd_rad_out_C_H, Cd_rad_out_C_ND, Cd_rad_out_C_De to Cd_rad_out_H, Cd_rad_out_ND, and Cd_rad_out_De because they were overspecified
    -Replaced Cd_rad_out_C with Cd_rad_out_double because it was overspecified
    1b2e040
    mjohnson541 authored and nyee committed Mar 2, 2017
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  4. Intra_R_Add_ExoTetCyclic accessibility

    -rearrangement of entries to meet accessibility tests,
    -eliminated radadd_cdsingle subtree
    -made radadd_intra_Ct viable by removing the extra Ct to allow connection to backbone
    mjohnson541 authored and nyee committed Mar 2, 2017
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  5. Intra_RH_Add_Endocyclic accessibility

    -rearrangement of entries to pass accessibility tests
    -combination of the radadd_intra_cdsingle and radadd_intra_cddouble branches into one branch
    -fixed radadd_intra and it’s sub-entries by adding in the *4 hydrogens
    -also removed a Ct from radadd_intra_Ct to allow connection to backbone
    mjohnson541 authored and nyee committed Mar 2, 2017
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  6. intra_RH_Add_Exocyclic accessibility

    -rearrangement of entries to meet accessibility tests
    -combination of radadd_intra_cddouble and radadd_intra_cdsingle branches into one branch
    -fixed radadd_intra and it’s sub-entries
    -added *4 labels/appropriate hydrogens to match backbone properly
    -removed a Ct from radadd_intra_Ct to allow connection to backbone
    mjohnson541 authored and nyee committed Mar 2, 2017
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  7. ketoenol accessibility

    -rearrangement of entries to pass accessibility tests
    -Changed R to R!H for *1 and *2 since they have double bonds on the root backbone.
    mjohnson541 authored and nyee committed Mar 2, 2017
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  8. intra_substitutionCS_cyclization accessibility

    -removal of depreciated group CdsJ-2 from the CJ OR statement
    -rearrangement of entries in tree to pass accessibility tests
    -Change all *1 C to Cs in intra_substituionCS_cycilzation. Based on original backbones (from several PRs prior), this seems to be the original intent of the family.Also simplified the *1`C` subtree to `Cs` and eliminated entries for Cds and Ct in that subtree.
    -Cs-RRR is overspecified because the way the subtree is set up, *1 C should only have 2 more bonds: It and all children were changed to have one less atom. Most groups just reduced, but a few completely deleted: Cs-(TwoDe)S, Cs-(TwoDe)C, Cs-HHS, and Cs-HHC, and one group added Cs-HH
    -In a similar vein, the *3 tree was also overspecified for many entries. Used a similar approach to delete or simplify entries
    mjohnson541 authored and nyee committed Mar 2, 2017
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  9. intra_substitutionCS_isomerization accessibility

    -rearrangement of entries to pass accessibility tests
    -*3 subtree was overspecified for many groups. I have removed many of these groups and reduced the rest. This applies to all groups below CdsJ in that subtree.
    -Add two groups XSR4J_SS_Cs, XSR4J_SS_Ss which further specify atomtypes on backbones to accomodate rules
    -change rule number 2 to use groups XSR3J_S;C-HHH;CsJ-HH. I had to go back to commit 5f2c3c1 to see what the original intent was, but I'm fairly sure it is now correct
    mjohnson541 authored and nyee committed Mar 2, 2017
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  10. intra_substitutionS_cyclization accessibility

    -rearrangement of entries to meet accessibility tests
    -removal of the redundant CJ group in favor of the CdsJ group
    -*3 subtree was overspecified for many groups. I have removed many of these groups and reduced the rest. This applies to all groups below CdsJ in that subtree
    
    -S-RR *1 and *2 subtree is also overpecified for many groups, removed many of these groups the same way we treated the *3 subtree.
    
    -Changed the following rules with indicated indices. They should all point to the original intent, but require less groups to do so:
    2. XSR3J_S;SsJ-3-Cs;S-HC --> XSR3J_S_Cs;SsJ;S-H
    3. XSR3J_S;CsJ-3-CsHH;S-HC --> XSR3J_S_Cs;CsJ-HH;S-H
    4. XSR3J_S;CsJ-3-SsHH;S-HSs --> XSR3J_S_Ss;CsJ-HH;S-H
    5. XSR3J_S;SsJ-3-Cs;S-Cs(HHH)C --> XSR3J_S_Ss;SsJ;S-H
    6. XSR3J_S;CsJ-3-SsHH;S-Cs(HHH)Ss --> XSR3J_S_Ss;CsJ-HH;S-Cs(HHH)
    7. XSR3J_S;CsJ-3-SsHH;S-Ss(H)Ss --> XSR3J_S_Ss;CsJ-HH;S-Ss(H)
    8. XSR5J_SSS;CsJ-CsCsH;S-Cs(NonDe)C --> XSR5J_S_CsRCs;CsJ-CsH;S-Cs(NonDe)
    9. XSR6J_SSSS;CsJ-CsCsH;S-Cs(NonDe)C --> XSR6J_S_CsRRCs;CsJ-CsH;S-Cs(NonDe)
    
    -Added a few backbone groups to accomodate rule changes: XSR3J_S_Cs, XSR3J_S_Ss, XSR5J_SSS_CsRCs, XSR6J_SSSS_CsRRCs
    mjohnson541 authored and nyee committed Mar 2, 2017
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  11. intra_substitutionS_isomerization accessibility

    rearrangement of entries to meet accessibility tests
    -Remove an R atom on all backbones which should be part of an end groups
    -Also remove same unlabeled R atom on most general end group S-RR as it is not a reacting group and not necessary. This maintains the requirement that the subgraph of backbones must be the same as the most general end node.
    -*3 subtree was overspecified for many groups. I have removed many of these groups and reduced the rest. This applies to all groups below CdsJ in that subtree.
    -Changed names in rules accordingly
    -To accommodate rule number 3, I have created a new group which further specifies atomtype along the backbone, as is the only reasonable interpreation of the author's intent.
    mjohnson541 authored and nyee committed Mar 2, 2017
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