ProDy 2.0 Series =============================================================================== .. contents:: :local: 2.0.2 (February 17, 2022) ------------------------------------------------------------------------------ **New Features**: * Added :function:`.realignModes` for comparing sets of modes calculated on unaligned structures * New option *by_time* in :function:`.showProjection`, allowing projections onto 1 PC and the frames sampled over the time course of a simulation or the conformers in an ensemble. * Updates to ClustENM(D) to use latest and more efficient OpenMM version, 7.6 * New :function:`.parseGromacsModes` for parsing NMA and PCA modes calculated in Gromacs, allowing the use of all-atom force fields and more efficient handling of large trajectories **Bug Fixes and Improvements**: * Bug fixes to searchPfam and fetchPfamMSA, which no longer worked due to some security change. * Bug fix to Ensembles and Conformations for weights being indexed twice * Bug fix to --quiet option of apps that fixes the VMD ProDy interface * General documentation and error improvements **Full Changelog**: https://github.com/prody/ProDy/compare/v2.0.1...v2.0.2 2.0.1 (Dec 20, 2021) ------------------------------------------------------------------------------ **New Features**: * Added :function:`.calcRWSIP` for comparing sets of modes * New methods to convert :class:`.Atom`, :class:`.Atomic` and :class:`.EMDMAP` to TEMPy objects, allowing calculations such as cross-correlation coefficient (CCC) to EM maps. * Added :func:`.calcDynamicFlexibilityIndex` and :func:`.calcDynamicCouplingIndex` for further interpretation of PRS results. * Reinstated the option of using forces in PRS as in ProDy v1.8 (`turbo=**False**`) * Added GitHub Actions Continuous Integration in place of Travis. **Bug Fixes and Improvements**: * Compatibility and bug fixes for various functions, including pyparsing for selections. * Extended :class:`.AdaptiveANM` to work with other models including explicit membrane ANM, :class:`.exANM`. * Improved capabilities for fetching and parsing mmCIF and EMD files. * Improved handling of residue and serial numbers including hexadecimal and hybrid36 formats. * Consistency fixes. * More non-standard amino acids (MEN, CSB, CME). **Full Changelog**: https://github.com/prody/ProDy/compare/v2.0...v2.0.1 2.0 (Dec 30, 2020) ------------------------------------------------------------------------------ **New Features**: *ESSA* * New classes and functions for Essential Site Scanning Analysis (ESSA) *Updates for CryoDy* * Finalised the :class:`.AdaptiveANM` (initially added in v1.10.11) for exploring transitions between conformations. * Improved domain decomposition *Expanded database module* * New interfaces including for QuartataWeb *New compounds module* * New modules for fetching and parsing compound data from the PDB including Biologically Interesting Reference Dictionary (BIRD) and Chemical Component Dictionary (CCD) CIF files * New functions module including 2D chemical similarity calculations using Morgan Fingerprint Similarity. *Improved membrane ENMs* * New implementation of exANM based on iterative Schur complements and block-wise inversion * New exGNM based on improved exANM **Bug Fixes and Improvements**: * New function :func:`.inferBonds` in :class:`.AtomGroup` for inferring bonds based on distances without information from :file:`PSF` files.