From be93bb803954058bf5c267bd0b14919bd0542075 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Thu, 22 Oct 2026 14:01:29 +0000 Subject: [PATCH 1/2] Initial plan From 84c34e6008a2a8bb2bdce7851b4a5e1ec222c038 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Thu, 22 Oct 2026 14:02:55 +0000 Subject: [PATCH 2/2] Bump version to 0.6.1 Co-authored-by: hechth <12066490+hechth@users.noreply.github.com> --- CHANGELOG.md | 3 +++ pyproject.toml | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 82b0108..d84b0bc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## Unreleased + +## [0.6.1] - 2026-10-22 + ### Added - Added `smiles_to_inchi`, `smiles_to_inchikey`, and `inchi_to_inchikey` conversions to the RDKit converter [#179](https://github.com/RECETOX/MSMetaEnhancer/pull/179) - Added `casno` as source for PubChem conversions, resolved by the PubChem name search diff --git a/pyproject.toml b/pyproject.toml index f87cd86..aec973e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "msmetaenhancer" -version = "0.5.1" +version = "0.6.1" description = "Repository for tool that adds more annotations (e.g. SMILES, InChI, CAS number) to MSP files (Python version)." authors = [ "Helge Hecht ",