From fb0414a693f64f551235e66276eab3234103225a Mon Sep 17 00:00:00 2001 From: natsukium Date: Tue, 19 Jul 2022 12:14:28 +0900 Subject: [PATCH 1/2] libcifpp: init at 4.2.0 (cherry picked from commit a8a4cdb76db3cc272094f24a1a83a2154613d789) --- .../libraries/libcifpp/default.nix | 25 +++++++++++++++++++ pkgs/top-level/all-packages.nix | 2 ++ 2 files changed, 27 insertions(+) create mode 100644 pkgs/development/libraries/libcifpp/default.nix diff --git a/pkgs/development/libraries/libcifpp/default.nix b/pkgs/development/libraries/libcifpp/default.nix new file mode 100644 index 000000000000..22c23f45af86 --- /dev/null +++ b/pkgs/development/libraries/libcifpp/default.nix @@ -0,0 +1,25 @@ +{ lib, stdenv, fetchFromGitHub, boost, cmake, }: + +stdenv.mkDerivation rec { + pname = "libcifpp"; + version = "4.2.0"; + + src = fetchFromGitHub { + owner = "PDB-REDO"; + repo = pname; + rev = "v${version}"; + sha256 = "1hzi6fgbsmy8h8nfwkyfds9jz13nqw72h0x81jqw5516kkvar5iw"; + }; + + nativeBuildInputs = [ cmake ]; + + buildInputs = [ boost ]; + + meta = with lib; { + description = "Manipulate mmCIF and PDB files"; + homepage = "https://github.com/PDB-REDO/libcifpp"; + license = licenses.bsd2; + maintainers = with maintainers; [ natsukium ]; + platforms = platforms.unix; + }; +} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index f2f187b3ae48..0244d9ec425a 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -18364,6 +18364,8 @@ with pkgs; libchop = callPackage ../development/libraries/libchop { }; + libcifpp = callPackage ../development/libraries/libcifpp { }; + libcint = callPackage ../development/libraries/libcint { }; libclc = callPackage ../development/libraries/libclc { }; From 541a471414f5ecd2c66b55808c620c8ca6f766fd Mon Sep 17 00:00:00 2001 From: natsukium Date: Tue, 19 Jul 2022 12:17:34 +0900 Subject: [PATCH 2/2] dssp: init at 4.0.5 (cherry picked from commit cf0dc604a6097744c8de260ee6f471d322f7d240) --- .../science/biology/dssp/default.nix | 25 +++++++++++++++++++ pkgs/top-level/all-packages.nix | 2 ++ 2 files changed, 27 insertions(+) create mode 100644 pkgs/applications/science/biology/dssp/default.nix diff --git a/pkgs/applications/science/biology/dssp/default.nix b/pkgs/applications/science/biology/dssp/default.nix new file mode 100644 index 000000000000..762b0515e85c --- /dev/null +++ b/pkgs/applications/science/biology/dssp/default.nix @@ -0,0 +1,25 @@ +{ lib, stdenv, fetchFromGitHub, boost, cmake, libcifpp, zlib, }: + +stdenv.mkDerivation rec { + pname = "dssp"; + version = "4.0.5"; + + src = fetchFromGitHub { + owner = "PDB-REDO"; + repo = pname; + rev = "v${version}"; + sha256 = "1x35rdcm4fch66pjbmy73lv0gdb6g9y3v023a66512a6nzsqjsir"; + }; + + nativeBuildInputs = [ cmake ]; + + buildInputs = [ boost libcifpp zlib ]; + + meta = with lib; { + description = "Calculate the most likely secondary structure assignment given the 3D structure of a protein"; + homepage = "https://github.com/PDB-REDO/dssp"; + license = licenses.bsd2; + maintainers = with maintainers; [ natsukium ]; + platforms = platforms.unix; + }; +} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index 0244d9ec425a..567bc9167346 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -32815,6 +32815,8 @@ with pkgs; diamond = callPackage ../applications/science/biology/diamond { }; + dssp = callPackage ../applications/science/biology/dssp { }; + ecopcr = callPackage ../applications/science/biology/ecopcr { }; eggnog-mapper = callPackage ../applications/science/biology/eggnog-mapper { };