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franciscoadasme
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chem.cr
Library for dealing with computational chemistry files
https://franciscoadasme.github.io/chem.cr/
MIT License
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Add a convenience method to delete a bond
#224
franciscoadasme
opened
1 week ago
0
Atom name setter does not update residue's atom table
#223
franciscoadasme
opened
1 week ago
0
Chem::ParseException reading a PDB with empty REMARK field
#222
maurobedoya
closed
6 days ago
0
Incorrect unit for structure coordinates from Cube
#221
franciscoadasme
opened
1 month ago
0
Cache the residue templates
#220
franciscoadasme
opened
1 month ago
0
Add residue templates from PDB/CCD as default
#219
franciscoadasme
opened
1 month ago
0
Fetch template from PDB/CCD
#218
franciscoadasme
opened
1 month ago
1
Add a type to model coordinates files
#217
franciscoadasme
opened
1 month ago
0
Add support for pattern matching for chains, residues and atoms
#216
franciscoadasme
opened
2 months ago
0
Avoid adding ficticious topology for isolated atoms
#215
franciscoadasme
opened
2 months ago
0
Refactor #guess_bonds implementation
#214
franciscoadasme
opened
2 months ago
0
Implement base unit support
#213
franciscoadasme
opened
2 months ago
0
Simplify the file format support implementation
#212
franciscoadasme
opened
2 months ago
0
Missing Spatial.distance method to support for Chem::Spatial::Vec3 objects
#211
maurobedoya
closed
2 weeks ago
1
Compilation issue due to undefined constant definition in dcd format
#210
maurobedoya
closed
2 weeks ago
1
Topology guessing fails on molecule with a symmetric group
#209
franciscoadasme
opened
7 months ago
0
Add root mean square (rms) method
#208
franciscoadasme
opened
11 months ago
0
Radius of gyration method
#207
maurobedoya
closed
11 months ago
0
Do not include bonds with external atoms
#206
franciscoadasme
opened
12 months ago
0
Incorrect bond guessing on a Structure with connectivity
#205
maurobedoya
closed
1 year ago
1
Add shorthand methods to get and query axis vectors
#204
franciscoadasme
closed
1 year ago
0
Implement VMD client/server
#203
franciscoadasme
opened
1 year ago
0
Add PARCHG and others when registering CHGCAR format
#202
franciscoadasme
opened
1 year ago
0
Add convenience method to reset Parallelepiped's origin
#201
franciscoadasme
opened
1 year ago
0
Add convenience methods to get plane components of Vec3
#200
franciscoadasme
closed
1 year ago
0
Add Spatial::Point type
#199
franciscoadasme
opened
1 year ago
1
Add measurement methods to Vec3 to allow method chaining
#198
franciscoadasme
opened
1 year ago
0
Move Angle, Dihedral, and Improper to Topology namespace
#197
franciscoadasme
opened
1 year ago
0
Move renumber_residues methods to ResidueView
#196
franciscoadasme
opened
1 year ago
0
Add convenience method to easily resize a parallelepiped
#195
franciscoadasme
closed
1 year ago
0
Add structure's cell raising method
#194
franciscoadasme
closed
1 year ago
0
Replicate periodic structure
#193
franciscoadasme
opened
1 year ago
0
Chem::Structure.from_pdb is not working
#192
maurobedoya
closed
1 year ago
0
Improve parallelepiped resizing
#191
franciscoadasme
closed
1 year ago
0
Issue reading psf file generated with ParmEd
#190
maurobedoya
closed
1 year ago
1
Issue reading PDB file for non-X-ray PDB (CRYST1 header)
#189
maurobedoya
closed
1 year ago
0
Add custom select/reject methods to atom/residue/chain views
#188
franciscoadasme
opened
2 years ago
0
Add to_cart/fract methods to Vec3 for method chaining
#187
franciscoadasme
opened
2 years ago
0
Standardize transformation methods among spatial objects
#186
franciscoadasme
closed
1 year ago
0
Rename AffineTransform.euler to rotation
#185
franciscoadasme
closed
1 year ago
0
Add rotation and other transformation methods to CoordinatesProxy
#184
franciscoadasme
closed
1 year ago
0
Alignment by a subset of atoms produces incorrect coordinates
#183
franciscoadasme
closed
1 year ago
2
Building a structure with elements only takes too long
#182
franciscoadasme
closed
2 years ago
2
Structure generation using Grid objects takes a long time
#181
maurobedoya
closed
2 years ago
1
PDB writing takes a long time
#180
maurobedoya
opened
2 years ago
0
Reading PDB fails if occupancy is missing
#179
maurobedoya
closed
2 years ago
0
Reading PSF block with non-multiple number of records fails
#178
maurobedoya
closed
2 years ago
0
Add Residue#pred and succ question methods
#177
franciscoadasme
closed
2 years ago
0
Add common termination templates
#176
franciscoadasme
opened
2 years ago
0
Disable auto-detection of bonds
#175
franciscoadasme
closed
2 years ago
0
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