Versioning¶
This project follows strictly Semantic Versioning 2.0 for version control.
All additions to the master
branch are done by PR followed by its respective version increment.
While in version 0
, minor and patch upgrades converge in the patch
number while major upgrades are reflected in the minor
number.
Changelog¶
v0.7.23 (2024-03-27)¶
Fixes bug in
inter_chain_cc()
forldrs
so conformers generated with-scm mcsce
also work
v0.7.22 (2024-03-22)¶
Fixes issue where clash-checking IDR combinations was not being performed between different chains
v0.7.21 (2024-03-13)¶
When a given sequence overlaps with sequence from folded template in
ldrs
, ignore building on that chainFixes issue #269
v0.7.20 (2024-02-01)¶
Add a note for users in the
README.rst
regarding conformers generated withldrs
prior to version 0.7.17
v0.7.19 (2024-01-29)¶
Update Sphinx requirement to v5 to fix
docs
workflow andtox
error
v0.7.18 (2024-01-25)¶
Correct case where multiple chains are given in a template and only some need
ldrs
Update documentation to clarify sequence formatting example for complexes
v0.7.17 (2024-01-20)¶
Fix bug where torsion angles from
ldrs
would be swapped sometimes due to mirroring in rotation matrix
v0.7.16 (2024-01-11)¶
Update citation for
ldrs
module to Bioinformatics paper
v0.7.15 (2024-01-05)¶
Bug-fix for
ldrs
file processing duringpsurgeon
stage for single IDR cases
v0.7.14 (2024-01-04)¶
Correct reference hyperlink in usage documentation
v0.7.13 (2024-01-03)¶
Update documentation for clarity
Update example folder with processing AlphaFold structures
v0.7.12 (2023-11-17)¶
Update documentation for DSSP due to clarity with version requirements
Set default of
-cmd
insscalc
tomkdssp
v0.7.11 (2023-11-02)¶
Update citing information.
v0.7.10 (2023-10-27)¶
Correct reading CIF files without # end block.
Fix minor bugs for reading CIF templates in
ldrs
v0.7.9 (2023-10-27)¶
Update libstructure.Structure documentation.
v0.7.8 (2023-10-02)¶
Bug-fix in
ldrs
for input sequence recognition
v0.7.7 (2023-09-26)¶
Bug-fix MC-SCE integration with force-field topology generation
v0.7.6 (2023-09-25)¶
Update documentation for installation and usage
v0.7.5 (2023-09-11)¶
Fix tests for
cli_build.py
that arose from #245
v0.7.4 (2023-09-11)¶
Add
--long
and--long-ranges
to thebuild
subclient to build long (300+ AA) IDPs much quickerChange default backbone energy
-etbb
inbuild
to 100.0Change default sidechain energy
-etss
inbuild
to 250.0
v0.7.3 (2023-09-11)¶
Add select ionic radii from CRC Handbook of Chemistry and Physics, 82nd Ed
Update
merge
module to use multiprocessingIncrease efficiency of clash-checking algorithm in
ldrs_helper.py
Acceptance and automated processing of proteins with a membrane/bilayer
Automated clash-checking between all combinations of IDRs built
Added ability for multi-chain protein detection and processing
Added ability to build IDRs on multi-chain complexes
Change default backbone energy
-etbb
inldrs
to 100.0Change default sidechain energy
-etss
inldrs
to 250.0
v0.7.2 (2023-07-27)¶
Correct documentation formatting reference to MC-SCE
v0.7.1 (2023-07-27)¶
Update documentation formatting for LDRS
Update README citations
Temporarily removed MacOS GitHub actions tests
v0.7.0 (2023-07-25)¶
Added new module
ldrs
to build IDRs in the context of a folded regionAdded new module
resre
to rename certain residue names of multiple PDB filesMinor bug-fixes to numpy references (#231)
v0.6.17 (2023-06-12)¶
Bug-fix for installation and tox build/pr
v0.6.16 (2022-11-08)¶
Update citation to J Phys Chem A reference
v0.6.15 (2022-09-26)¶
Added new subclient
bgeodb
to append to the database exact bgeosImplement
exact
bgeo-strategyAdd documentation regarding new features with
exact
andbgeodb
PR #220
v0.6.14 (2022-07-13)¶
Add tests to
cli_build.main
(#225)
v0.6.13 (2022-07-13)¶
Correct how some loops are written due to redundancies (#226)
v0.6.12 (2022-07-07)¶
lint files
v0.6.11 (2022-06-14)¶
Add option to build backbone conformers with fixed bond angle and distances. (#217)
v0.6.10 (2022-06-14)¶
Implement boxplot plotting feature for bond angle distributions
Append documentation for
bgeo
subclientAbility to use
degrees
forbgeo
subclientAbility to change the name of the ouput file for
bgeo
subclientPR #219
v0.6.9 (2022-06-13)¶
Correct CLI help for the
--mem
flag in thesethpc
subclient (#218)
v0.6.8 (2022-06-13)¶
Add bioRxiv citation
v0.6.7 (2022-05-31)¶
update actions from
master
tomain
update install instructions for MC-SCE in GRAHAM (#215)
v0.6.6 (2022-05-27)¶
Add
pr
env totox
Update CI workflows
Update ReadTheDocs python version to 3.8
Dropped python 3.7 after Numpy
v0.6.5 (2022-05-25)¶
Correct typo bugs in
fastext
andbgeo
General lints
v0.6.4 (2022-05-25)¶
Re-licensed to Apache-2.0
v0.6.3 (2022-05-25)¶
v0.6.2 (2022-05-25)¶
Update usage instructions for bgeo
v0.6.1 (2022-05-25)¶
updated GRAHAM install instruction (#207)
v0.6.0 (2022-05-24)¶
Add bond geometry option to build with Int2Cart software
PR #203
v0.5.1 (2022-05-24)¶
add plot functions to
sscalc
andtorsions
PR #198
v0.5.0 (2022-05-24)¶
Add residue tolerance matrices: EDSS50
Update/improve parameters to residue tolerance options
PR #183
v0.4.10 (2022-05-23)¶
Add documentation RTD format
Add documentation for several features and examples
PR #171
v0.4.9 (2022-05-23)¶
Add
sethpc
client.Add
merge
client.PR #202
v0.4.8 (2022-05-23)¶
Add
stats
clientAdd
search
clientPR #200
v0.4.7 (2022-05-23)¶
update CI methods
PR #205
v0.4.6 (2022-04-22)¶
v0.4.5 (2022-04-21)¶
v0.4.4 (2022-03-29)¶
Fixes MC-SCE integration when sidechain packing fails
Corrects MC-SCE installation
#190
v0.4.3 (2022-03-26)¶
v0.4.2 (2022-03-20)¶
v0.4.1 (2022-03-17)¶
Adds support for single residues when not specified. Addresses #184
v0.4.0 (2022-03-15)¶
Integrates the MC-SCE protocol in the building process as part of the sidechain packing method options.
v0.3.3 (2022-03-14)¶
removes assert in 0.3.2
v0.3.2 (2022-03-14)¶
improves regex creation to avoid silent bugs in possible parallel futures
v0.3.1 (2022-03-13)¶
incorporates G in H when treating DSSP with reduced labels
v0.3.0 (2022-03-13)¶
see #168
Revisited the whole regex sampling machinery during conformer building
A initial major part for preparing the regex database was dropped
applied multiprocessing to the regex database preparation steps
updated the cli_build API with 4 new command options
dropped using regex in the cli_build command line
v0.2.6 (2022-03-13)¶
corrected sscalc from * input in command-line #175
v0.2.5 (2022-03-11)¶
Implemented capacity to read PDBs with names different from cull #167
v0.2.4 (2022-03-11)¶
implemented support for N-terminal Proline residues #166
v0.2.3 (2022-03-08)¶
corrected energy.log #162
v0.2.2 (2022-03-07)¶
incorporated libfuncpy internally
v0.2.1 (2022-03-03)¶
v0.2.0 (2022-02-10)¶
v0.1.0 (2021-07-24)¶
Implements energy calculation to individual pairs. Energy threshold can now be compared to pairs or whole.
v0.0.24 (2021-07-01)¶
Corrects make_folder function in cli_build.
v0.0.23 (2021-07-01)¶
Added libfuncpy to requirements.yml
v0.0.22 (2021-06-30)¶
- Users are now able to fully configure the size of fragments and probabilities,
via the flag -xp that expects a two column file.
v0.0.21 (2021-06-28)¶
Now build prints log to terminal.
improved other minor logging issues
v0.0.20 (2021-06-21)¶
- Decoupled
energy-threshold
parameters. Now Backbone and sidechains, can be configured separately.
- Decoupled
v0.0.19 (2021-06-14)¶
Saves a table with energy values per conformer.
Crash reports now saved in execution folder (CLI build).
v0.0.18 (2021-06-10)¶
- Improves sampling of multiple secondary structure regexes.
Now, when given multiple regex, angle sampling will be biased towards the number of occurrences in each regex.
v0.0.17 (2021-06-10)¶
Corrects bug in Coulomb formula
v0.0.16 (2021-06-09)¶
Add output-folder option for the
build
interface
v0.0.15 (2021-06-09)¶
corrected typo in example/ commands
v0.0.14 (2021-06-05)¶
Users can now select single residue fragment size
-xp
parameter was updated with checks and completion
v0.0.13 (2021-05-28)¶
Added usage example and documentation.
v0.0.12 (2021-05-28)¶
Corrects path suffix evaluation in
cli_torsions.py
v0.0.11 (2021-05-28)¶
corrects var name bug in ProgressBar
v0.0.10 (2021-05-27)¶
Implements residue substitution/tolerance during conformer build
v0.0.9 (2021-05-27)¶
user can now define the fragment size selection probabilities
v0.0.8 (2021-05-09)¶
Expands try:catch to avoid index error when restarting conformer
v0.0.7 (2021-05-09)¶
saves version number to file before running a client
v0.0.6 (2021-04-20)¶
additional functions for logging
add logging to build and other parts
v0.0.5 (2021-04-19)¶
added
--energy-threshold
flag to control energy threshold after sidechain addition
v0.0.4 (2021-04-19)¶
builder
CLI now accepts.fasta
files.
v0.0.3 (2021-04-19)¶
added matplotlib in requirements.yml as dependency
v0.0.2 (2021-04-03)¶
- corrects variable name in
libbuild
that was breaking sidechain construction.
- corrects variable name in
v0.0.1 (2021-04-02)¶
added CI integration files
v0.0.0¶
Any development previous to version 0.0.1 is registered in PRs up to #102.