 Sebastian Bittrich
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fb2f22f120
Merge remote-tracking branch 'upstream/master'
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3 jaren geleden |
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Sebastian Bittrich
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f1fbdeaca0
handle missing atoms (ignore hydrogen, fail for heavy)
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3 jaren geleden |
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Sebastian Bittrich
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ee7e37f6bc
handle deuterated part 2
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3 jaren geleden |
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Alexander Rose
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4b9009216b
mmcif schema: use lowercase instead of uppercase
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3 jaren geleden |
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Sebastian Bittrich
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b87beb4a6e
better msg for UNL
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3 jaren geleden |
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Sebastian Bittrich
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62a58facb2
better error msg for unknown components
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3 jaren geleden |
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JonStargaryen
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4676ad8738
gracefully handle empty param category
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4 jaren geleden |
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JonStargaryen
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9616ae5d63
handle metal ion ligand export
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4 jaren geleden |
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JonStargaryen
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73ada6b1f1
rewire mol/sdf
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4 jaren geleden |
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JonStargaryen
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48d0418f0e
mol writing with inline charges and chiral flag
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4 jaren geleden |
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JonStargaryen
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e39c7c4e98
move encoders to mol-io
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4 jaren geleden |
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JonStargaryen
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526f7700b2
cleanup
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4 jaren geleden |
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JonStargaryen
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56f4c8775f
cleanup
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5 jaren geleden |
