 Alexander Rose
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46026e047e
set some IndexPairBonds maxDistance to Infinity
|
2 年之前 |
|
Alexander Rose
|
bf4e5ed7c2
normalize mmcif data
|
3 年之前 |
|
ptourlas
|
8e349f47a5
(author tags)
|
3 年之前 |
|
ptourlas
|
1b431b1d20
RFR: Formal charge assignment at model creation
|
3 年之前 |
|
ptourlas
|
7bc0e9db7c
RFR: formalChargeMapper tweaks
|
3 年之前 |
|
ptourlas
|
cb76b53a1b
FTR: Add formal charges during model creation
|
3 年之前 |
|
ptourlas
|
5c5f8aa741
FTR:(WIP) Add formal charges during model creation
|
3 年之前 |
|
ptourlas
|
a736fe7989
Add formal charge option to atom site
|
3 年之前 |
|
dsehnal
|
e03b689f27
add SdfFormat
|
3 年之前 |
|
Alexander Rose
|
e28674d0dc
model format improvements
|
4 年之前 |
|
Alexander Rose
|
bb420d0806
fix IndexPairBonds created with wrong count
|
4 年之前 |
|
David Sehnal
|
482059cc9b
first class Trajectory object
|
4 年之前 |
|
Alexander Rose
|
5007f5fb72
added VolumeData.sourceData: ModelFormat
|
5 年之前 |
|
David Sehnal
|
fb0634a0f4
added semicolons to linting rules
|
5 年之前 |
|
Alexander Rose
|
619a2ccb3a
use MOL (not UNK) as name for unknown ligand molecules
|
5 年之前 |
|
Alexander Rose
|
b2376aea70
mol format tweaks
|
5 年之前 |
|
David Sehnal
|
1b26aa4b36
basic MOL/SDF support
|
5 年之前 |
