molsystem 2024.11.12

molsystem

MolSystem

Description

Molsystem provides a general class for handling molecular and periodic systems. This is the heart of SEAMM.

• Free software: GNU Lesser General Public License v3+

• Documentation: https://molsystem.readthedocs.io.

Features

• Supports molecular and periodic (crystalline) systems.

• Support for pointgroup and spacegroup symmetry.

• Implemented as a SQL database, currently using SQLite, which provides permanence and a disk file.

• Handles multiple systems, and for each system any number of configurations. Configurations are different structures, generally having different coordinates. Examples are conformers or frames in an MD trajectory.

• Configurations can have differing bonds, supporting reactive forcefields such as ReaxFF.

• Configurations can also have differing numbers of atoms, supporting e.g. grand canonical Monte Carlo.

• Support for templates and subsets. Templates can be used for creating or finding structures in systems and subsets hold substes of atoms. An atom can be in multiple subsets. For proteins, subsets can be used for residues and chains; for polymers, monomers; and for fluids the subsets can track individual molecules.

• Subsets and templates handle the correspondance between atoms so if, for instance, the ordering of atoms in residues are different, that can be handled using the correspondances.

• Direct connection to and support of RDKit and OpenBabel molecules, allowing direct transfer back and forth between configurations and those libraries.

• Properties of systems and configurations are stored in fact tables of integers, floats, strings, and JSON, using a star schema. One of the dimensions is metadata describing the property. This data warehousing approach is almost identical to that used in CIF files, with the metadata being the CIF dictionaries.

• Good support of CIF files, with the ability to store data other than the actual atoms using the properties warehouse.

• Direct support for SMILES, SMARTS and substructure searching.

• Scales to millions of systems and configurations, and databases in excess of 100 GB.

Credits

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.

History

2024.11.12 – Added units to properties in Openbabel molecules

• Any properties on the system and configuration are optionally added to the Openbabel Molecule object for e.g. writing to an SDF file. This adds the units of the properties explicitly

2024.10.1 – Bugfix: Incorrect coordinates from PubChem

• Fixed bug where the coordinates from PubChem were accidentally the 2-D rather than 3-D coordinates.

2024.8.17 – Bugfix: current configuration not updated properly

• Existing instances of systems did not correctly update when the default configuration was changed. This is release fixes the problem.

2024.8.5 – Bugfix: creating H2 from SMILES failed

• Fixed bug where creating molecules consisting of just hydrogen failed because RDKit by default ignores all hydrogens when reorienting the molecule.

2024.6.21 – Switching default for SMILES to RDKit rather than OpenBabel

• RDKit seems more robust, and also the atom typing uses RDkit, so compatibility is important.

2024.5.8 – Added more control over RDKit and OpenBabel creating systems

• Added control to from_RDKMol and from_OBMol to allow selectively updating the atoms, coordinates, and bonds

2024.5.6 – Rotated molecule from SMILES, InChI, or InChIKey to standard orientation

• Molecules created from line notation are created in an random orientation. This enhancement rotates them to the standard orientation, which will look nice for small, symmetric molecules.

2024.5.5 – Bugfix: bonds in RDKit

• There was an indexing bug translating bonds back from RDKit to SEAMM. The famous 0/1 problem!

2024.4.6 – Added gradients

• Added gradient on atoms as a separate table alongside atoms, so they take no space unless actually used.

2024.3.13 – Handle uppercase X, Y, Z in strings for symmetry operators

• the Crystallographic Open Database CIF files seems to use upper case X, Y, Z in explicit symmetry operators. These need to be lowercased in the code.

2023.12.5 – Bugfixes for symmetry

• Fixed issue #72, where symmetry was not correctly handled for trigonal and hexagonal cells where atoms had coordinates of 1/3 or 2/3.

2023.11.19 – Bugfixes in symmetry and CIF files

• Reading CIF files could fail if the symmetry operators were given

• The symmetry handling did not recognize hexagonal spacegroups without :H. Changed so if the hexagonal group name has neither :H or :R, the hexagonal setting is assumed.

• When finding the spacegroup from the symmetry operators, hard-coded to the P1 case to avoid what seems like a bug in spglib.

• Enhanced to use the full International Tables HM name for spacegroups, translating the input to that standard name.

2023.11.5 – Bugfix and improved symmetry handling

• Fixed bug with symmetry operators containing blanks, e.g. ‘x, y, z’ rather than ‘x,y,z’

• Added handling of symmetry when get properties of atoms

• Added method to lower symmetry to P1/C1

2023.10.30 – Support for InChI improved, RMSD and PubChem added…

• Adds support for aligning structures and calculating RMSD

• Adds support for working directly with PubChem to get structures, IUPAC names, etc.

• Improves support for InChI, working around issues in both OpenBabel and RDKit.

• Added substantial new functionality for spacegroups and primitive cell handling, but still not complete.

2023.9.20 – Better support for primitive cells and spacegroups

• Added getting the spacegroup from the symmetry operators

• Fixed updating the coordinates from the primitive cell

2023.9.5 – Support for velocities of atoms.

2023.8.30 – Support for spacegroup symmetry.

2023.8.27 – Bugfix: writing SDF did not handle charge and multiplicity.

2023.7.30 – Improved handling of properties

• Added ability to get lists of systems or configurations filtered by name

• Improved handling of properties on just a system, not configuration

• Added ability to filter properties retrieved

• Improved handling of properties when creating OpenBabel OB_MOL object

2023.7.26 – Bugfix: error in QCSchema bonds; enhancement: RDKit

• Fixed bug in the bond indices in QCSchema

• Added ability to use RDKit for SMILES and InChI

2023.7.18.1 – Added support for creating structures from InChIKeys

• Uses PubChem to translate the InChiKey to InChI.

2023.7.18 – Added support for InChI and InChIKeys

2023.7.9 – Added JSON properties

• Added properties stored as JSON, which allows, vectors, tensors, etc.

2023.4.6 – Enhancements for CIF files

• Handle uncertainties in CIF files expressed as ‘(x)’ at end of value.

2023.3.30 – Enhancements to QCSchema support

• Improved naming of molecule in QCSchema

• Added creation of configurations from QCSchema objects.

2023.2.13 – Fixed issue with valence in RDkit for cations like NH4+

2022.11.20 – Added a method to copy a configuration.

Added a new method to the system class, copy_configuration, that creates a copy of the configuration using the same atomset and bonset, but new coordinates and cell so that any changes to coordinates and cell are not shared between the configurations. By default it copies the current configuration.

2022.11.18 – Fixed bug with handling for Open Babel

The total charge and multiplicity were not correctly set when creating an Open Babel molecule.

2022.11.3 – Add handling of strain and improved handling of properties

Added methods for straining the unit cell, and also straining a configuration, correctly handling the coordinates for an affine transformation. In the future will add e.g. affine transformation of the centers of molecules, which is useful for molecular fluids.

Added the system for properties, in addition to the configuration. This allows system properties that are not associated with a particular configuration, which is often appropriate for experimental results. It also makes it much easier to search for systems where any configuration has a particular property.

2022.10.26 – Improved database write performance.

Switched to write-ahead mode and tweaked memory settings. This gives a large performance improvement (10x or more) for large database (~1 GB).