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molinfo-vienna
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CDPKit
The Chemical Data Processing Toolkit
https://cdpkit.org
GNU Lesser General Public License v2.1
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MacOSX 14 ARM64 build instructions
#23
pechersky
opened
2 days ago
9
MoleculeReader.__init__(MoleculeReader, str, str) did not match C++ signature
#22
mainguyenanhvu
closed
1 month ago
1
Upgrade NumPy 1x to 2x
#21
mainguyenanhvu
closed
1 month ago
1
AttributeError: module 'CDPL' has no attribute 'ConfGen'
#20
mainguyenanhvu
closed
1 month ago
2
Collision with rdkit
#19
isty2e
closed
3 weeks ago
14
Incorrect Protonation State for Anionic Species at Physiological pH
#18
bagulc
closed
2 months ago
2
Update installation.rst
#17
ankitskvmdam
closed
4 months ago
0
Does this excellent project support cif (crystallographic information file) or not ? Thanks!
#16
zhangfq-chemistry
closed
3 weeks ago
3
Confgen has duplicated arg names
#15
DrrDom
closed
9 months ago
1
Cannot open benzene.xyz format as follows
#14
zhangfq-chemistry
closed
9 months ago
2
Bad conformers generated for several cases in Astex and Posebuster virtual screening datasets
#13
Hong-Rui
closed
11 months ago
5
support xyz format or not?
#12
zhangfq-chemistry
closed
11 months ago
3
Energetic issues of conformer generated by ConfGen
#11
Hong-Rui
closed
11 months ago
9
ConfGen does not preserve pre-specified bond stereo
#10
Hong-Rui
closed
11 months ago
3
Errors when import CDPL
#9
OlgaGKononova
closed
1 year ago
4
score-only option results in that shapescreen gives wrong value
#8
gkxiao
closed
1 year ago
1
Missing default value for an argument n in gen_confs.py
#7
DrrDom
closed
1 year ago
1
Conformer generation with restrictions
#6
DrrDom
closed
1 year ago
10
Inconsistent style in the tag of SDF output file
#5
gkxiao
closed
1 year ago
2
Up docu
#4
spudlig
closed
1 year ago
1
How to install on M1 mac
#3
thegodone
closed
1 year ago
28
How to use the CDPKit to caculate the number of ligand-based pharmacophore features
#2
c799
closed
1 year ago
4
make install prompts the user with error (due to missing doc files)
#1
chris9182
closed
3 years ago
1