Issues - rapodaca/mx

rapodaca / mx

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Description:	Essential Cheminformatics edit

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7.

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SMILES Reader should be removed from release until fully implemented.
0 comments Created 5 months ago by rapodaca

Title

Body
A partially-implemented SMILES is not very useful and casts doubt on the completeness of other MX features. SMILESReader should be placed into a separate branch and worked on until it is fully implemented, then moved onto master and into subsequent releases.
or cancel

A partially-implemented SMILES is not very useful and casts doubt on the completeness of other MX features. SMILESReader should be placed into a separate branch and worked on until it is fully implemented, then moved onto master and into subsequent releases.

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5.

0 votes

molfile
x

MolfileReader and MolfileWriter should support atom value (V) in properties block
0 comments Created 5 months ago by rapodaca

Title

Body
Neither MolfileReader nor MolfileWriter currently support atom values (V) in the properties block. For example: <pre> [NO NAME] CHEMWRIT 2D Created with MX - http://rapodaca.github.com/mx 6 6 0 0 0 0 0 0 0 0 0 V2000 -8.0649 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0649 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 V 1 This is carbon 1 V 2 This is carbon 2 V 3 And this is carbon 3 M END </pre>
or cancel
Neither MolfileReader nor MolfileWriter currently support atom values (V) in the properties block. For example:
```
[NO NAME]
  CHEMWRIT          2D
Created with MX - http://rapodaca.github.com/mx
  6  6  0  0  0  0  0  0  0  0  0 V2000
   -8.0649    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
V    1 This is carbon 1
V    2 This is carbon 2
V    3 And this is carbon 3
M  END
```
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SMILES Reader should be removed from release until fully implemented.

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molfilex MolfileReader and MolfileWriter should support atom value (V) in properties block

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molfile
x

MolfileReader and MolfileWriter should support atom value (V) in properties block