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When creating an `OptimizationDataset`, I would expect `store_wavefunction` to get propagated into the generated QCSpecification. However, I don't think this is currently happening -- should it be?
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I have generated many conformers for a number of different sequences of different length. The following are graphs showing how the rate of conformer generation slows dramatically and the energies of t…
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ARC should search [CCCBDB ](https://cccbdb.nist.gov/) to scrap geometries, if available, before generating conformers. Usually, the species on CCCBDB are relatively "small", so this is not so much to …
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Energy minimization should clean-up many of the high energy structures generated with the build command. Build in a separate energy minimization module or add a flag to build command?
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Force field conformer jobs of prenol, 2,3-dimethylbut-2-ene and their radicals, RO2, RO2H, OOQOOH indicates they could possess free CH3 rotors in MMFF94s. Here, I provide an example of prenol.
2D str…
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We don't want to add lots of knobs to our generate_conformers calls, but it would probably be good if they have similar behavior between toolkits. I tried to implement comparable versions between Open…
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Right now the energy values and thresholds are represented as a sum of the energy for an entire conformer. It would be easier for a user to scale thresholds for "good" or "bad" conformers to different…
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Hi,
I m using the following python script to perform a conformational search:
```
smilesstructure="C1(=CC(=CC2=C1C([C@]3([C@@H](C2(C)C)CC4=C(C3=O)C(=CC(=C4Cl)OC)C5=C(C=C(C(=C5C)Cl)OC)O[H])O[H])=O)…
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**Tool:**
Carb builder options page: DNeup5Aca2-8DNeup5Aca2-3DGlcpb1-OH
**Bug Description:**
The 2-8 linkage has multiple conformers labeled A-E. However these aren't permutations, you pick one o…
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1) Configuration:
RDKit Version: '2019.03.4.0'
Operating system: Ubuntu 18.04.5 LTS (GNU/Linux 5.4.0-58-generic x86_64)
Python version (if relevant): Python 3.7.3
Are you using conda? Yes
If yo…