 JonStargaryen
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a22362bac8
hydrogen flag
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4 lat temu |
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JonStargaryen
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298b283686
revert config
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4 lat temu |
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JonStargaryen
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14f4de2e3f
revert config
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4 lat temu |
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JonStargaryen
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9bde4c40b0
enforce first model
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4 lat temu |
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JonStargaryen
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61390cb64f
group by query
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4 lat temu |
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JonStargaryen
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017676c148
path TODO
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4 lat temu |
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JonStargaryen
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526f7700b2
cleanup
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4 lat temu |
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JonStargaryen
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220e01106f
lint
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4 lat temu |
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JonStargaryen
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240de5b24d
cleanup
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4 lat temu |
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JonStargaryen
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17a001427b
spelling
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4 lat temu |
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JonStargaryen
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a423970b9c
basic ligand writing
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4 lat temu |
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JonStargaryen
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56f4c8775f
cleanup
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4 lat temu |
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JonStargaryen
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5ed4aa0fae
SdfFile tweaks
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4 lat temu |
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JonStargaryen
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4f4245b895
sdf def, reader, spec
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4 lat temu |
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JonStargaryen
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bc6d2112e2
refactoring
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4 lat temu |
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JonStargaryen
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3b2b87d264
tweaks to sdf output
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4 lat temu |
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JonStargaryen
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7cfdc8ab1b
lint
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4 lat temu |
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JonStargaryen
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52e011ade9
wip query mode
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4 lat temu |
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JonStargaryen
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895e2ede2d
mol2 stub
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4 lat temu |
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JonStargaryen
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3a25769a94
style
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4 lat temu |
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JonStargaryen
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5db4b48a86
putative check for compatible encoding
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4 lat temu |
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JonStargaryen
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40bbd87c4e
unique group check
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4 lat temu |
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JonStargaryen
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fb7dd66600
cleanup
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4 lat temu |
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JonStargaryen
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e12dc2b089
tweak mapping
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4 lat temu |
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JonStargaryen
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78242b18c3
hydrogen handling
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4 lat temu |
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JonStargaryen
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9043e4c8e1
propagate atoms only if present
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4 lat temu |
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JonStargaryen
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54b5e3a0cc
hydrogen option
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4 lat temu |
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JonStargaryen
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b6719a2f57
always write error category
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4 lat temu |
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JonStargaryen
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087d5fbb68
stub for sdf writing
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4 lat temu |
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JonStargaryen
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8e350617f2
wip sdf
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4 lat temu |
