Patch/mdlv3000 updates #824
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…o add a new option allow us to turn on/off 0d stereo perception.
…oth. After the molecule is parsed we determine how many dimensions we have based on the header and avaliable data.
…3000 to be more consistent with V2000. This is a corner case and I may change to off by default.
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Kudos, SonarCloud Quality Gate passed! |
egonw
approved these changes
Feb 7, 2022
| Elements e = Elements.ofString(element); | ||
| if (e != Elements.Unknown) { | ||
| atom.setAtomicNumber(e.number()); | ||
| } else if ("D".equals(element) && optHydIso.isSet()) { |
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I was thinking that the String comparison must be slower than the bool matching, but then I realize that the former is pretty rare, and overall this order must be more efficient...
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Fixes #603.
Unifies the options between V2000 and V3000 and updates V3000 to handle these options including a new Stereo 0d option.