Comments (3)
Is there a flat on-look?
from qcelemental.
from qcelemental.
Most molecules display just fine:
QCElemental
19 21 0 0 0 0 0 0 0 0 0
-3.0223 1.9501 2.9352 O 0 0 0 0 0 0 0 0
-2.1248 1.9789 1.9455 C 0 0 0 0 0 0 0 0
-0.7563 1.2607 2.1500 C 0 0 0 0 0 0 0 0
-0.7563 1.1938 0.5841 C 0 0 0 0 0 0 0 0
-0.1608 0.0294 -0.0901 O 0 0 0 0 0 0 0 0
-0.1495 2.5867 0.0036 C 0 0 0 0 0 0 0 0
-1.1541 3.6691 0.3283 C 0 0 0 0 0 0 0 0
-2.4019 2.9513 0.7586 C 0 0 0 0 0 0 0 0
-2.3282 1.4513 0.5476 C 0 0 0 0 0 0 0 0
-3.5040 2.7519 3.1831 H 0 0 0 0 0 0 0 0
0.1035 1.8126 2.6643 H 0 0 0 0 0 0 0 0
-1.0802 0.2373 2.6823 H 0 0 0 0 0 0 0 0
0.5463 0.4893 -0.5962 H 0 0 0 0 0 0 0 0
0.9584 2.7226 0.3878 H 0 0 0 0 0 0 0 0
0.0348 2.4198 -1.0601 H 0 0 0 0 0 0 0 0
-0.8218 4.3203 1.1869 H 0 0 0 0 0 0 0 0
-1.5716 4.1494 -0.5576 H 0 0 0 0 0 0 0 0
-3.3213 3.5344 0.9451 H 0 0 0 0 0 0 0 0
-2.9381 0.6619 0.1861 H 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
from qcelemental.
Related Issues (20)
- Unsuccessful atom mapping attempts HOT 4
- Add a citation file? HOT 3
- Tests don't find py3Dmol HOT 4
- Accesing qc.models.Molecule.show() HOT 7
- Setup qcel.models.Molecule with non-contiguous fragments HOT 5
- Make basis set optional in WavefunctionProperties
- Molecule declares extras dictionary as Dict[str, Any] but value can be None
- PubChem test fails HOT 1
- BaseSettings has moved to a new package pydantic-settings HOT 5
- qcelemental does not build with Python 3.12 HOT 3
- Include extras in get_hash function of Molecule
- Floating point number allowed for molecular charge but not molecular multiplicity HOT 1
- Links to changelogs in releases don't work HOT 2
- PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack
- Floating-point precision error in calculating angles HOT 1
- Molecule representation should include charge and multiplicity HOT 1
- Class inheritance diagram not rendering
- Inconsistent dependency versions for pint and numpy HOT 1
- Change Default Behavior of "fix_com" and "fix_orientation" HOT 6
- PSA: pubchem loose (name_type=word) searches failing HOT 1
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from qcelemental.