 JonStargaryen
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58e0ba016e
rename to atoms/chem_comp and bonds/chem_comp
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4 gadi atpakaļ |
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JonStargaryen
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b8f168ebf5
iterators
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4 gadi atpakaļ |
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JonStargaryen
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560c26c73f
wip mol2
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4 gadi atpakaļ |
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JonStargaryen
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73ada6b1f1
rewire mol/sdf
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4 gadi atpakaļ |
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JonStargaryen
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4f2cee3b56
introduce map, ditch getLabel
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4 gadi atpakaļ |
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JonStargaryen
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347b9ead6b
add atomTablePath to default config
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4 gadi atpakaļ |
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JonStargaryen
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6d9a09620c
propagate chem_comp_atom data
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4 gadi atpakaļ |
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JonStargaryen
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17349b8529
sybyl atom types
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4 gadi atpakaļ |
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JonStargaryen
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cbb65aaaac
fix missing data in bond table
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4 gadi atpakaļ |
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JonStargaryen
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78c9dda257
wip sybyl
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4 gadi atpakaļ |
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JonStargaryen
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20450e352f
wip sybyl
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4 gadi atpakaļ |
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JonStargaryen
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9559c22858
mol2 encoder reports bonds again
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4 gadi atpakaļ |
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JonStargaryen
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80598dc102
typo
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4 gadi atpakaļ |
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JonStargaryen
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fbaaa57ca2
sybyl criteria
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4 gadi atpakaļ |
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JonStargaryen
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b0113d6189
mol2: charges, fix to actually use label_atom_id
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4 gadi atpakaļ |
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JonStargaryen
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da1fa03a5f
fix mol2 substructure line
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4 gadi atpakaļ |
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JonStargaryen
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48d0418f0e
mol writing with inline charges and chiral flag
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4 gadi atpakaļ |
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JonStargaryen
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cf0122ce23
add component atom
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4 gadi atpakaļ |
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JonStargaryen
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7216a25877
creation of charge and stereo config data
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4 gadi atpakaļ |
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David Sehnal
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89eae0807e
docs fix
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4 gadi atpakaļ |
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Alexander Rose
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bfc52fbc6b
1.1.3
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4 gadi atpakaļ |
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Alexander Rose
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94cd5d3395
support for recommended iso value volumes
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4 gadi atpakaļ |
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David Sehnal
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30d34584bf
model-server: added optional assemblyName param to /residueInteraction
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4 gadi atpakaļ |
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David Sehnal
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c81166d04b
1.1.2
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4 gadi atpakaļ |
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David Sehnal
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3384a8630b
Merge pull request #71 from JonStargaryen/sdf
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4 gadi atpakaļ |
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JonStargaryen
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e39c7c4e98
move encoders to mol-io
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4 gadi atpakaļ |
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JonStargaryen
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38e838a352
remove label
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4 gadi atpakaļ |
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JonStargaryen
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cea22c0ea1
use spread
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4 gadi atpakaļ |
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David Sehnal
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6b73361963
mol-plugin-ui: added ViewportCanvas component
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4 gadi atpakaļ |
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David Sehnal
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096a4ee63e
mol-plugin: volume streaming 'auto' view mode
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4 gadi atpakaļ |
