 Alexander Rose
|
1b67bc41f5
explicit pdbqt provider
|
4 years ago |
|
Alexander Rose
|
5b698b816e
basic partial charge and pdbt support
|
4 years ago |
|
Alexander Rose
|
bf9303ea80
number parser fix, handle prefixed plus sign
|
4 years ago |
|
JonStargaryen
|
017676c148
path TODO
|
4 years ago |
|
JonStargaryen
|
526f7700b2
cleanup
|
4 years ago |
|
JonStargaryen
|
220e01106f
lint
|
4 years ago |
|
JonStargaryen
|
240de5b24d
cleanup
|
4 years ago |
|
JonStargaryen
|
17a001427b
spelling
|
4 years ago |
|
JonStargaryen
|
a423970b9c
basic ligand writing
|
4 years ago |
|
JonStargaryen
|
56f4c8775f
cleanup
|
4 years ago |
|
JonStargaryen
|
5ed4aa0fae
SdfFile tweaks
|
4 years ago |
|
JonStargaryen
|
4f4245b895
sdf def, reader, spec
|
4 years ago |
|
JonStargaryen
|
bc6d2112e2
refactoring
|
4 years ago |
|
JonStargaryen
|
3b2b87d264
tweaks to sdf output
|
4 years ago |
|
Alexander Rose
|
181646f052
membrane orientation tweaks
|
4 years ago |
|
Alexander Rose
|
ea5a945810
Merge pull request #47 from JonStargaryen/anvil
|
4 years ago |
|
JonStargaryen
|
7cfdc8ab1b
lint
|
4 years ago |
|
JonStargaryen
|
52e011ade9
wip query mode
|
4 years ago |
|
JonStargaryen
|
895e2ede2d
mol2 stub
|
4 years ago |
|
JonStargaryen
|
3a25769a94
style
|
4 years ago |
|
JonStargaryen
|
5db4b48a86
putative check for compatible encoding
|
4 years ago |
|
Alexander Rose
|
aa2899bfbd
fix sequence label for non-standard residues, #70
|
4 years ago |
|
JonStargaryen
|
40bbd87c4e
unique group check
|
4 years ago |
|
JonStargaryen
|
fb7dd66600
cleanup
|
4 years ago |
|
JonStargaryen
|
e12dc2b089
tweak mapping
|
4 years ago |
|
JonStargaryen
|
78242b18c3
hydrogen handling
|
4 years ago |
|
JonStargaryen
|
9043e4c8e1
propagate atoms only if present
|
4 years ago |
|
JonStargaryen
|
54b5e3a0cc
hydrogen option
|
4 years ago |
|
JonStargaryen
|
b6719a2f57
always write error category
|
4 years ago |
|
JonStargaryen
|
087d5fbb68
stub for sdf writing
|
4 years ago |
