openforcefield open-forcefield-data issues

openforcefield / open-forcefield-data

Datasets for open forcefield parameterization and development

MIT License

11 stars 7 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Fix id sorting

#31 btjanaka closed 5 years ago
0
Compound Examples from PDB database

#30 bgobbi closed 5 years ago
2
Fix selection

#29 btjanaka closed 5 years ago
0
Add draft expanded molecule set which utilizes all parameters

#28 davidlmobley closed 5 years ago
2
Make environment cross-platform

#27 btjanaka closed 5 years ago
0
Switch to using forcefield API to retrieve parameter IDs

#26 davidlmobley closed 5 years ago
0
Minor Fixes and Molecule Selection

#25 btjanaka closed 5 years ago
1
Introduce Utilize All Parameters

#24 btjanaka closed 5 years ago
2
depict Method update to be compatible with python3

#23 bannanc closed 7 years ago
1
Molecule display methods need to be updated for python3

#22 bannanc opened 7 years ago
1
Add MIT license

#21 davidlmobley closed 8 years ago
0
oedepict flattens molecules

#20 bannanc opened 8 years ago
1
Add a supplemental AlkEthOH set from Christopher Bayly

#19 davidlmobley closed 8 years ago
0
add hydrogen suppression option to depiction IPython notebook

#18 bannanc closed 8 years ago
1
Add generated amber input files (.top, .crd, .leap_in, .mol2) as an archive, and fix script for generating

#17 vtlim closed 8 years ago
10
Adding substructure depiction ipython notebook from CIB for SMIRKS patterns

#16 davidlmobley closed 8 years ago
3
Generate AMBER parameter and coordinate files for AlkEthOH set

#15 davidlmobley closed 8 years ago
0
Journal scoring for Ken, code cleanup and cleanup of directories

#14 bmanubay closed 8 years ago
0
Initial Molecule Choices: My Few Thoughts

#13 bmanubay opened 8 years ago
10
All possible filter combinations applied to data counts

#12 bmanubay closed 8 years ago
0
Updated README.md in 'Python' and 'Initial Molecule Choices' directories

#11 bmanubay closed 8 years ago
0
Delete binsrch.py~HEAD

#10 bmanubay closed 8 years ago
0
Proposed updates to SMIRFF format

#9 jchodera closed 8 years ago
31
Update IPython notebook to compute energies for specified bond, angle, and torsion components

#8 jchodera closed 8 years ago
1
Interesting Mixtures

#7 bmanubay closed 8 years ago
4
Update smartsDepict.py to get non-angle energies

#6 davidlmobley closed 8 years ago
2
Update smartsDepict.ipynb for SMARFF with angle energies

#5 davidlmobley closed 8 years ago
6
Full DOIs?

#4 davidlmobley closed 8 years ago
2
New fixes to property data, uploaded python scripts and added molecule choices

#3 bmanubay closed 8 years ago
3
Updates to README.md; add CIB molecule set.

#2 davidlmobley closed 8 years ago
4
Revamped filtered ThermoML data

#1 bmanubay closed 8 years ago
4